2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C28H26N4O4 — CID 171706449

IUPAC2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3ccc(C(=O)Nc4ccc5c(c4)C(=O)NC5)cc3C2)c(C)c1
InChIInChI=1S/C28H26N4O4/c1-16-11-22(30-17(2)33)7-8-24(16)28(36)32-10-9-18-3-4-19(12-21(18)15-32)26(34)31-23-6-5-20-14-29-27(35)25(20)13-23/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)
InChIKeyDJMYXABXDVNOPX-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706449) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706449
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3ccc(C(=O)Nc4ccc5c(c4)C(=O)NC5)cc3C2)c(C)c1
InChIInChI=1S/C28H26N4O4/c1-16-11-22(30-17(2)33)7-8-24(16)28(36)32-10-9-18-3-4-19(12-21(18)15-32)26(34)31-23-6-5-20-14-29-27(35)25(20)13-23/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)
InChIKeyDJMYXABXDVNOPX-UHFFFAOYSA-N
XLogP3.65
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
6-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyridine-3-carboxamide
CID 75418529
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16943267
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
1-(2-methylpropanoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-2-carboxamide
CID 86872705
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
N-(3-bromo-4-methylphenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 63334695
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706449) is 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC(=O)Nc1ccc(C(=O)N2CCc3ccc(C(=O)Nc4ccc5c(c4)C(=O)NC5)cc3C2)c(C)c1.
What is the InChIKey of 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is DJMYXABXDVNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-11-22(30-17(2)33)7-8-24(16)28(36)32-10-9-18-3-4-19(12-21(18)15-32)26(34)31-23-6-5-20-14-29-27(35)25(20)13-23/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,29,35)(H,30,33)(H,31,34).
What are the key properties of 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-2-methylbenzoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).