(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide

C24H30N2O3 — CID 95089557

IUPAC(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C24H30N2O3/c1-17(2)13-14-26-22(27)20-11-7-5-9-18(20)15-24(26,3)23(28)25-16-19-10-6-8-12-21(19)29-4/h5-12,17H,13-16H2,1-4H3,(H,25,28)/t24-/m1/s1
InChIKeyDOCOKDZRUCCXBH-XMMPIXPASA-N
MW394.52 g/mol
LogP3.81
Rot. Bonds7

About (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide

(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089557) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089557
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C24H30N2O3/c1-17(2)13-14-26-22(27)20-11-7-5-9-18(20)15-24(26,3)23(28)25-16-19-10-6-8-12-21(19)29-4/h5-12,17H,13-16H2,1-4H3,(H,25,28)/t24-/m1/s1
InChIKeyDOCOKDZRUCCXBH-XMMPIXPASA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

methyl (6R)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-7-(3-methylbutyl)-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92891848
2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120656
(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089385
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 71161441
(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071574
(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089437
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089557) is (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccccc1CNC(=O)[C@@]1(C)Cc2ccccc2C(=O)N1CCC(C)C.
What is the InChIKey of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is DOCOKDZRUCCXBH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17(2)13-14-26-22(27)20-11-7-5-9-18(20)15-24(26,3)23(28)25-16-19-10-6-8-12-21(19)29-4/h5-12,17H,13-16H2,1-4H3,(H,25,28)/t24-/m1/s1.
What are the key properties of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide?
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).