2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C27H28N2O5 — CID 53120630

IUPAC2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-27(26(31)28-17-18-9-11-21(32-2)12-10-18)16-19-7-5-6-8-24(19)25(30)29(27)20-13-22(33-3)15-23(14-20)34-4/h5-15H,16-17H2,1-4H3,(H,28,31)
InChIKeyHKCPCROHFOUJNO-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.99
Rot. Bonds7

About 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53120630) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53120630
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-27(26(31)28-17-18-9-11-21(32-2)12-10-18)16-19-7-5-6-8-24(19)25(30)29(27)20-13-22(33-3)15-23(14-20)34-4/h5-15H,16-17H2,1-4H3,(H,28,31)
InChIKeyHKCPCROHFOUJNO-UHFFFAOYSA-N
XLogP3.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089370
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
CID 95089364
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 53120630) is 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is HKCPCROHFOUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(26(31)28-17-18-9-11-21(32-2)12-10-18)16-19-7-5-6-8-24(19)25(30)29(27)20-13-22(33-3)15-23(14-20)34-4/h5-15H,16-17H2,1-4H3,(H,28,31).
What are the key properties of 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53120630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).