(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H29ClN2O2 — CID 93020371

IUPAC(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC(C)C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O2/c1-4-5-13-27-22(17-9-8-10-18(25)14-17)21(23(28)26-15-16(2)3)19-11-6-7-12-20(19)24(27)29/h6-12,14,16,21-22H,4-5,13,15H2,1-3H3,(H,26,28)/t21-,22-/m1/s1
InChIKeyFMZIZEZZSOAFLA-FGZHOGPDSA-N
MW412.96 g/mol
LogP5.19
Rot. Bonds7

About (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020371) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020371
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC(C)C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H29ClN2O2/c1-4-5-13-27-22(17-9-8-10-18(25)14-17)21(23(28)26-15-16(2)3)19-11-6-7-12-20(19)24(27)29/h6-12,14,16,21-22H,4-5,13,15H2,1-3H3,(H,26,28)/t21-,22-/m1/s1
InChIKeyFMZIZEZZSOAFLA-FGZHOGPDSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020422
(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020400
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020391
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
2-butyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71271707
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
CID 26403722
N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3S,4R)-N-(2-methoxyethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020743

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 93020371) is (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC(C)C)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FMZIZEZZSOAFLA-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-4-5-13-27-22(17-9-8-10-18(25)14-17)21(23(28)26-15-16(2)3)19-11-6-7-12-20(19)24(27)29/h6-12,14,16,21-22H,4-5,13,15H2,1-3H3,(H,26,28)/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 412.96 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).