7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one

C33H38ClN3O — CID 18510835

IUPAC7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2c(ccc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)c2Cl)CN1C1CCCCC1
InChIInChI=1S/C33H38ClN3O/c34-32-30(17-16-27-24-37(33(38)31(27)32)28-14-8-3-9-15-28)36-22-20-35(21-23-36)19-18-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-17,28-29H,3,8-9,14-15,18-24H2
InChIKeyZBNVFFGXHXWVOW-UHFFFAOYSA-N
MW528.14 g/mol
LogP6.97
Rot. Bonds7

About 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one

7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one (PubChem CID 18510835) has the molecular formula C33H38ClN3O and a molecular weight of 528.14 g/mol. Its IUPAC name is 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one
PubChem CID18510835
Molecular FormulaC33H38ClN3O
Molecular Weight528.14 g/mol
Exact Mass527.27
IUPAC Name7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2c(ccc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)c2Cl)CN1C1CCCCC1
InChIInChI=1S/C33H38ClN3O/c34-32-30(17-16-27-24-37(33(38)31(27)32)28-14-8-3-9-15-28)36-22-20-35(21-23-36)19-18-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-17,28-29H,3,8-9,14-15,18-24H2
InChIKeyZBNVFFGXHXWVOW-UHFFFAOYSA-N
XLogP6.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one (CID 18510835) is 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one is O=C1c2c(ccc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)c2Cl)CN1C1CCCCC1.
What is the InChIKey of 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one?
The InChIKey is ZBNVFFGXHXWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O/c34-32-30(17-16-27-24-37(33(38)31(27)32)28-14-8-3-9-15-28)36-22-20-35(21-23-36)19-18-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-17,28-29H,3,8-9,14-15,18-24H2.
What are the key properties of 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one?
7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one has a molecular weight of 528.14 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 18510835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).