Responsive image

Common name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide

IUPAC name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide

SMILES

N1(C2CC(CC1CCC2)NC=O)C

Common name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide

IUPAC name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide

SMILES

N1(C2CC(CC1CCC2)NC=O)C

INCHI

InChI=1S/C10H18N2O/c1-12-9-3-2-4-10(12)6-8(5-9)11-7-13/h7-10H,2-6H2,1H3,(H,11,13)/t8-,9+,10-

FORMULA

C10H18N2O

Responsive image

Common name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide

IUPAC name

N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]formamide





Molecular weight

182.263

clogP

0.659

clogS

-1.130

Frequency

0.0003





HBond Acceptor

2

HBond Donor

1

Total Polar
Surface Area

32.34

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00748 Granisetron Responsive image Serotonin Antagonists; Antiemetics; Alimentary Tract and Metabolism; Serotonin (5Ht3) Antagonists; Antiemetics and Antinauseants; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; For the prevention of nausea and vomiting associated with initial and repeat courses of emetogenic cancer therapy (including high dose cisplatin), postoperation, and radiation (including total body irradiation and daily fractionated abdominal radiation).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3f9n_ligand_frag_3.mol2 3f9n 0.970588 -6.18 C(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 13
4awp_ligand_1_2.mol2 4awp 0.942857 -7.04 C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 11
4awq_ligand_1_2.mol2 4awq 0.942857 -7.04 [C@@H]1(C[C@H]2CC[C@@H](C1)[NH2+]2)NC=O 11
4awo_ligand_1_3.mol2 4awo 0.942857 -7.02 O=CN[C@@H]1C[C@@H]2[NH2+][C@H](C1)CC2 11
3f9n_ligand_1_3.mol2 3f9n 0.942857 -6.36 CC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 14
3f9n_ligand_2_15.mol2 3f9n 0.916667 -6.45 CCC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 15
1w2x_ligand_1_1.mol2 1w2x 0.909091 -6.95 C1(CCN(CC1)C=O)[NH+]1CCCCC1 14
3ff6_ligand_1_1.mol2 3ff6 0.909091 -6.76 C1(CCN(CC1)C=O)[NH+]1CCCCC1 14
3f9n_ligand_3_31.mol2 3f9n 0.891892 -6.42 C(C)CC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 16
115 , 12