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

C28H30N2O5 — CID 93071568

IUPAC(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C28H30N2O5/c1-28(27(32)29-17-19-9-11-22(33-2)12-10-19)16-21-7-5-6-8-25(21)26(31)30(28)18-20-13-23(34-3)15-24(14-20)35-4/h5-15H,16-18H2,1-4H3,(H,29,32)/t28-/m1/s1
InChIKeyUNGJPUBNFBZFJD-MUUNZHRXSA-N
MW474.56 g/mol
LogP3.99
Rot. Bonds8

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

(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 93071568) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID93071568
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2Cc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C28H30N2O5/c1-28(27(32)29-17-19-9-11-22(33-2)12-10-19)16-21-7-5-6-8-25(21)26(31)30(28)18-20-13-23(34-3)15-24(14-20)35-4/h5-15H,16-18H2,1-4H3,(H,29,32)/t28-/m1/s1
InChIKeyUNGJPUBNFBZFJD-MUUNZHRXSA-N
XLogP3.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011575
2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011572
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
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)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071551
2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011565
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 93071568) is (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2Cc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is UNGJPUBNFBZFJD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(27(32)29-17-19-9-11-22(33-2)12-10-19)16-21-7-5-6-8-25(21)26(31)30(28)18-20-13-23(34-3)15-24(14-20)35-4/h5-15H,16-18H2,1-4H3,(H,29,32)/t28-/m1/s1.
What are the key properties of (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 93071568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).