(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide

C24H27N3O3 — CID 137389804

IUPAC(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide
SMILESNC(=O)[C@H]1[C@H](C(=O)NCCc2ccccc2)c2ccccc2C(=O)N1C1CCCC1
InChIInChI=1S/C24H27N3O3/c25-22(28)21-20(23(29)26-15-14-16-8-2-1-3-9-16)18-12-6-7-13-19(18)24(30)27(21)17-10-4-5-11-17/h1-3,6-9,12-13,17,20-21H,4-5,10-11,14-15H2,(H2,25,28)(H,26,29)/t20-,21-/m1/s1
InChIKeyYBZLGJWKGKYVCA-NHCUHLMSSA-N
MW405.50 g/mol
LogP2.38
Rot. Bonds6

About (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide

(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide (PubChem CID 137389804) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide
PubChem CID137389804
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide
SMILESNC(=O)[C@H]1[C@H](C(=O)NCCc2ccccc2)c2ccccc2C(=O)N1C1CCCC1
InChIInChI=1S/C24H27N3O3/c25-22(28)21-20(23(29)26-15-14-16-8-2-1-3-9-16)18-12-6-7-13-19(18)24(30)27(21)17-10-4-5-11-17/h1-3,6-9,12-13,17,20-21H,4-5,10-11,14-15H2,(H2,25,28)(H,26,29)/t20-,21-/m1/s1
InChIKeyYBZLGJWKGKYVCA-NHCUHLMSSA-N
XLogP2.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 68503392
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
2-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51053374
benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
CID 94828218
(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-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457479
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide (CID 137389804) is (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide is NC(=O)[C@H]1[C@H](C(=O)NCCc2ccccc2)c2ccccc2C(=O)N1C1CCCC1.
What is the InChIKey of (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide?
The InChIKey is YBZLGJWKGKYVCA-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-22(28)21-20(23(29)26-15-14-16-8-2-1-3-9-16)18-12-6-7-13-19(18)24(30)27(21)17-10-4-5-11-17/h1-3,6-9,12-13,17,20-21H,4-5,10-11,14-15H2,(H2,25,28)(H,26,29)/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide?
(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide is sourced from PubChem (CID 137389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).