3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C31H33ClN2O3 — CID 68503392

IUPAC3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1COCc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O3/c32-24-16-14-23(15-17-24)20-37-21-28-29(30(35)33-19-18-22-8-2-1-3-9-22)26-12-6-7-13-27(26)31(36)34(28)25-10-4-5-11-25/h1-3,6-9,12-17,25,28-29H,4-5,10-11,18-21H2,(H,33,35)
InChIKeyWOEXOQGZRCPJPT-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.77
Rot. Bonds9

About 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 68503392) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID68503392
Molecular FormulaC31H33ClN2O3
Molecular Weight517.07 g/mol
Exact Mass516.22
IUPAC Name3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1COCc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O3/c32-24-16-14-23(15-17-24)20-37-21-28-29(30(35)33-19-18-22-8-2-1-3-9-22)26-12-6-7-13-27(26)31(36)34(28)25-10-4-5-11-25/h1-3,6-9,12-17,25,28-29H,4-5,10-11,18-21H2,(H,33,35)
InChIKeyWOEXOQGZRCPJPT-UHFFFAOYSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide
CID 137389804
2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4R)-3-(4-chlorophenyl)-2-cyclopentyl-N-[3-(methylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 70850000
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300
(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478911
(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
CID 118587960

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 68503392) is 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N(C2CCCC2)C1COCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WOEXOQGZRCPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c32-24-16-14-23(15-17-24)20-37-21-28-29(30(35)33-19-18-22-8-2-1-3-9-22)26-12-6-7-13-27(26)31(36)34(28)25-10-4-5-11-25/h1-3,6-9,12-17,25,28-29H,4-5,10-11,18-21H2,(H,33,35).
What are the key properties of 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 517.07 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 68503392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).