IUPAC name
1-(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-4-(piperidin-1-yl)piperidine-4-carboximidic acid
SMILES
OC(=N)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1
Compound class
;
Therapeutic area
Common name
Clocapramine
IUPAC name
1-(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-4-(piperidin-1-yl)piperidine-4-carboximidic acid
SMILES
OC(=N)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1
INCHI
InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
FORMULA
C28H37ClN4O
Common name
Clocapramine
IUPAC name
1-(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-4-(piperidin-1-yl)piperidine-4-carboximidic acid
Molecular weight
481.073
clogP
4.865
clogS
-6.371
HBond Acceptor
4
HBond Donor
2
Total Polar Surface Area
53.8
Number of Rings
5
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00671 | 1-ethylpiperidine |
|
N1(CCCCC1)CC | 0.0106 |
| FDBF03940 | 1-methylpiperidine-4-carboxamide |
|
N1(CCC(CC1)C(=O)N)C | 0.0007 |
| FDBF03941 | 1-ethylpiperidine-4-carboxamide |
|
N1(CCC(CC1)C(=O)N)CC | 0.0007 |
| FDBF03944 | 1-propylpiperidine-4-carboxamide |
|
N1(CCC(CC1)C(=O)N)CCC | 0.0007 |
