2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H21ClN2O3 — CID 112762661

IUPAC2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-19-12-10-18(11-13-19)26-23(28)22-14-16-6-2-3-7-17(16)15-27(22)24(29)20-8-4-5-9-21(20)25/h2-13,22H,14-15H2,1H3,(H,26,28)
InChIKeyMWEKPGOAXNTGLK-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.55
Rot. Bonds4

About 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 112762661) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID112762661
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-19-12-10-18(11-13-19)26-23(28)22-14-16-6-2-3-7-17(16)15-27(22)24(29)20-8-4-5-9-21(20)25/h2-13,22H,14-15H2,1H3,(H,26,28)
InChIKeyMWEKPGOAXNTGLK-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 112762661) is 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MWEKPGOAXNTGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-30-19-12-10-18(11-13-19)26-23(28)22-14-16-6-2-3-7-17(16)15-27(22)24(29)20-8-4-5-9-21(20)25/h2-13,22H,14-15H2,1H3,(H,26,28).
What are the key properties of 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 112762661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).