4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

C33H36ClN3O3 — CID 46503287

IUPAC4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4Cl)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C33H36ClN3O3/c1-40-25-17-15-23(16-18-25)31-30(33(39)36-21-19-35(20-22-36)29-14-8-7-13-28(29)34)26-11-5-6-12-27(26)32(38)37(31)24-9-3-2-4-10-24/h5-8,11-18,24,30-31H,2-4,9-10,19-22H2,1H3
InChIKeyHLVXOVYOAZIHPU-UHFFFAOYSA-N
MW558.12 g/mol
LogP6.31
Rot. Bonds5

About 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 46503287) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID46503287
Molecular FormulaC33H36ClN3O3
Molecular Weight558.12 g/mol
Exact Mass557.24
IUPAC Name4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4Cl)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C33H36ClN3O3/c1-40-25-17-15-23(16-18-25)31-30(33(39)36-21-19-35(20-22-36)29-14-8-7-13-28(29)34)26-11-5-6-12-27(26)32(38)37(31)24-9-3-2-4-10-24/h5-8,11-18,24,30-31H,2-4,9-10,19-22H2,1H3
InChIKeyHLVXOVYOAZIHPU-UHFFFAOYSA-N
XLogP6.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.12
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92652964
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334063
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92652962

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 46503287) is 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCN(c4ccccc4Cl)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HLVXOVYOAZIHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-40-25-17-15-23(16-18-25)31-30(33(39)36-21-19-35(20-22-36)29-14-8-7-13-28(29)34)26-11-5-6-12-27(26)32(38)37(31)24-9-3-2-4-10-24/h5-8,11-18,24,30-31H,2-4,9-10,19-22H2,1H3.
What are the key properties of 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 558.12 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46503287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).