(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H23ClN2O3 — CID 92769959

IUPAC(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN2O3/c1-29-19-11-12-22(30-2)21(15-19)26-24(28)27-14-13-16-5-3-4-6-20(16)23(27)17-7-9-18(25)10-8-17/h3-12,15,23H,13-14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyLHRDUWFGDBBWIL-QHCPKHFHSA-N
MW422.91 g/mol
LogP5.54
Rot. Bonds4

About (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 92769959) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID92769959
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN2O3/c1-29-19-11-12-22(30-2)21(15-19)26-24(28)27-14-13-16-5-3-4-6-20(16)23(27)17-7-9-18(25)10-8-17/h3-12,15,23H,13-14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyLHRDUWFGDBBWIL-QHCPKHFHSA-N
XLogP5.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769413
1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 46095662
(1R)-N-(4-methoxy-2-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768400
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92769753
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 92769959) is (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(OC)c(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LHRDUWFGDBBWIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-29-19-11-12-22(30-2)21(15-19)26-24(28)27-14-13-16-5-3-4-6-20(16)23(27)17-7-9-18(25)10-8-17/h3-12,15,23H,13-14H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 422.91 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 92769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).