(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H26N2O2 — CID 93019792

IUPAC(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc([C@H]2[C@@H](C(=O)NCc3ccccc3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C27H26N2O2/c1-18-8-7-11-20(16-18)25-24(26(30)28-17-19-9-3-2-4-10-19)22-12-5-6-13-23(22)27(31)29(25)21-14-15-21/h2-13,16,21,24-25H,14-15,17H2,1H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyASYGIDCSBSYQBY-DQEYMECFSA-N
MW410.52 g/mol
LogP4.75
Rot. Bonds5

About (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93019792) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93019792
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc([C@H]2[C@@H](C(=O)NCc3ccccc3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C27H26N2O2/c1-18-8-7-11-20(16-18)25-24(26(30)28-17-19-9-3-2-4-10-19)22-12-5-6-13-23(22)27(31)29(25)21-14-15-21/h2-13,16,21,24-25H,14-15,17H2,1H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyASYGIDCSBSYQBY-DQEYMECFSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 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-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112624
(3S,4R)-2-cyclopropyl-3-(3-methylphenyl)-N-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019797
(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
2-cyclopropyl-3-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112625
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
1-[2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxamide
CID 46112636
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10006385

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 93019792) is (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1cccc([C@H]2[C@@H](C(=O)NCc3ccccc3)c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ASYGIDCSBSYQBY-DQEYMECFSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-18-8-7-11-20(16-18)25-24(26(30)28-17-19-9-3-2-4-10-19)22-12-5-6-13-23(22)27(31)29(25)21-14-15-21/h2-13,16,21,24-25H,14-15,17H2,1H3,(H,28,30)/t24-,25-/m0/s1.
What are the key properties of (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93019792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).