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

C27H26N2O3 — CID 93019803

IUPAC(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CC3)[C@@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-17-6-5-7-18(16-17)25-24(26(30)28-19-10-14-21(32-2)15-11-19)22-8-3-4-9-23(22)27(31)29(25)20-12-13-20/h3-11,14-16,20,24-25H,12-13H2,1-2H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyFWJCVCPJDOAHQN-LOSJGSFVSA-N
MW426.52 g/mol
LogP5.09
Rot. Bonds5

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

(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93019803) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93019803
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CC3)[C@@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-17-6-5-7-18(16-17)25-24(26(30)28-19-10-14-21(32-2)15-11-19)22-8-3-4-9-23(22)27(31)29(25)20-12-13-20/h3-11,14-16,20,24-25H,12-13H2,1-2H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyFWJCVCPJDOAHQN-LOSJGSFVSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
(3S,4R)-2-cyclopropyl-3-(3-methylphenyl)-N-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019797
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112624
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019792
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
(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)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 93019803) is (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CC3)[C@@H]2c2cccc(C)c2)cc1.
What is the InChIKey of (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FWJCVCPJDOAHQN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17-6-5-7-18(16-17)25-24(26(30)28-19-10-14-21(32-2)15-11-19)22-8-3-4-9-23(22)27(31)29(25)20-12-13-20/h3-11,14-16,20,24-25H,12-13H2,1-2H3,(H,28,30)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93019803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).