2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one

C31H35N3O — CID 12043715

IUPAC2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1
InChIInChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2
InChIKeyLDIUYRGDYFZHBP-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.96
Rot. Bonds5

About 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one

2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one (PubChem CID 12043715) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
PubChem CID12043715
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1
InChIInChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2
InChIKeyLDIUYRGDYFZHBP-UHFFFAOYSA-N
XLogP5.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]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

Related Compounds

2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134788442
1-benzyl-4-(9H-fluoren-2-yl)piperazine
CID 1201700
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
CID 22180416
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
7-chloro-2-cyclohexyl-6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3H-isoindol-1-one
CID 18510835
N-(1-benzylpiperidin-4-yl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
CID 122175074

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one (CID 12043715) is 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one is O=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The InChIKey is LDIUYRGDYFZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2.
What are the key properties of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one has a molecular weight of 465.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 12043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).