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

C27H28N2O4 — CID 93075918

IUPAC(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-4-33-23-15-11-21(12-16-23)29-25(30)24-8-6-5-7-20(24)17-27(29,2)26(31)28-18-19-9-13-22(32-3)14-10-19/h5-16H,4,17-18H2,1-3H3,(H,28,31)/t27-/m0/s1
InChIKeyNUUBOYMFXMQJFC-MHZLTWQESA-N
MW444.53 g/mol
LogP4.37
Rot. Bonds7

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

(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 93075918) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID93075918
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-4-33-23-15-11-21(12-16-23)29-25(30)24-8-6-5-7-20(24)17-27(29,2)26(31)28-18-19-9-13-22(32-3)14-10-19/h5-16H,4,17-18H2,1-3H3,(H,28,31)/t27-/m0/s1
InChIKeyNUUBOYMFXMQJFC-MHZLTWQESA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
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-[(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
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011575
(3R)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071551
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 93075918) is (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is CCOc1ccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is NUUBOYMFXMQJFC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-33-23-15-11-21(12-16-23)29-25(30)24-8-6-5-7-20(24)17-27(29,2)26(31)28-18-19-9-13-22(32-3)14-10-19/h5-16H,4,17-18H2,1-3H3,(H,28,31)/t27-/m0/s1.
What are the key properties of (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 93075918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).