11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile

C30H30ClN3O2 — CID 10649043

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile
SMILESCN1C(=O)c2ccccc2C(C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H30ClN3O2/c1-33-27-10-5-4-9-26(27)29(21-32,25-8-3-2-7-24(25)28(33)35)15-6-18-34-19-16-30(36,17-20-34)22-11-13-23(31)14-12-22/h2-5,7-14,36H,6,15-20H2,1H3
InChIKeyCBUFKJIVRCPPNA-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.50
Rot. Bonds5

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile (PubChem CID 10649043) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile
PubChem CID10649043
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile
SMILESCN1C(=O)c2ccccc2C(C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H30ClN3O2/c1-33-27-10-5-4-9-26(27)29(21-32,25-8-3-2-7-24(25)28(33)35)15-6-18-34-19-16-30(36,17-20-34)22-11-13-23(31)14-12-22/h2-5,7-14,36H,6,15-20H2,1H3
InChIKeyCBUFKJIVRCPPNA-UHFFFAOYSA-N
XLogP5.50
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Aminobenzoyl)-4-(4-chlorophenyl)-4-piperidinol
CID 851820
5-chloro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162649840
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(2-fluoro-2H-quinolin-1-yl)phenyl]methanone
CID 90418988
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(2-fluoro-4H-quinolin-1-yl)phenyl]methanone
CID 90418990
US11998539, Example 151
CID 156406632
(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-(3-hydroxypropyl)benzo[c][1]benzazepin-6-one
CID 10152543
(11E)-5-butyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
CID 10174631
(11Z)-5-benzyl-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]benzo[c][1]benzazepin-6-one
CID 10174990
(11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-benzo[c][1]benzazepin-6-one
CID 10238568
2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
CID 11648353
11-Benzyl-11-hydroxy-5-methylbenzo[c][1]benzazepin-6-one
CID 14203514
N-(4-chlorophenyl)-N-[1-[4-(2-hydroxypropan-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 21092908

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile (CID 10649043) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile is CN1C(=O)c2ccccc2C(C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile?
The InChIKey is CBUFKJIVRCPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c1-33-27-10-5-4-9-26(27)29(21-32,25-8-3-2-7-24(25)28(33)35)15-6-18-34-19-16-30(36,17-20-34)22-11-13-23(31)14-12-22/h2-5,7-14,36H,6,15-20H2,1H3.
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile?
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile has a molecular weight of 500.04 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-5-methyl-6-oxobenzo[c][1]benzazepine-11-carbonitrile is sourced from PubChem (CID 10649043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).