3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C29H25N3O3 — CID 129160428

IUPAC3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h3-18,26-27H,1-2H3,(H,30,31,33)
InChIKeyIHXYHLCRTWHNEW-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.52
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide

3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 129160428) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID129160428
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h3-18,26-27H,1-2H3,(H,30,31,33)
InChIKeyIHXYHLCRTWHNEW-UHFFFAOYSA-N
XLogP5.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51664977
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 98177826
(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 92945843
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 129160428) is 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IHXYHLCRTWHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-19-9-8-14-25(30-19)31-28(33)26-23-12-6-7-13-24(23)29(34)32(21-10-4-3-5-11-21)27(26)20-15-17-22(35-2)18-16-20/h3-18,26-27H,1-2H3,(H,30,31,33).
What are the key properties of 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 129160428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).