(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C26H26N2O4 — CID 95096463

IUPAC(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2Cc2ccccc2)c1OC
InChIInChI=1S/C26H26N2O4/c1-31-22-14-8-12-20(25(22)32-2)16-27-26(30)24-21-13-7-6-11-19(21)15-23(29)28(24)17-18-9-4-3-5-10-18/h3-14,24H,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyGMXFZZDYEWNUIP-DEOSSOPVSA-N
MW430.50 g/mol
LogP3.65
Rot. Bonds7

About (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096463) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096463
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2Cc2ccccc2)c1OC
InChIInChI=1S/C26H26N2O4/c1-31-22-14-8-12-20(25(22)32-2)16-27-26(30)24-21-13-7-6-11-19(21)15-23(29)28(24)17-18-9-4-3-5-10-18/h3-14,24H,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyGMXFZZDYEWNUIP-DEOSSOPVSA-N
XLogP3.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096579
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096455
2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147714
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096429
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096128

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096463) is (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COc1cccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2Cc2ccccc2)c1OC.
What is the InChIKey of (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is GMXFZZDYEWNUIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-22-14-8-12-20(25(22)32-2)16-27-26(30)24-21-13-7-6-11-19(21)15-23(29)28(24)17-18-9-4-3-5-10-18/h3-14,24H,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).