N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide

C34H36N6O5 — CID 59315044

About N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide

N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (PubChem CID 59315044) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
• PubChem CID: 59315044
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
• SMILES: Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2-c2cnc(C)n2C)ccc1[C@@H](C)CO
• InChI: InChI=1S/C34H36N6O5/c1-20-14-24(7-10-28(20)21(2)19-41)32(37-26-8-6-23-12-13-35-33(42)30(23)16-26)34(43)38(4)18-25-15-27(40(44)45)9-11-29(25)31-17-36-22(3)39(31)5/h6-17,21,32,37,41H,18-19H2,1-5H3,(H,35,42)/t21-,32?/m0/s1
• InChIKey: DKQZLMLBBYWOMQ-GIFGLUKTSA-N
• XLogP: 5.36
• TPSA: 146.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?

The IUPAC name of N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (CID 59315044) is N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide.

What is the SMILES notation for N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?

The canonical SMILES for N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide is Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2-c2cnc(C)n2C)ccc1[C@@H](C)CO.

What is the InChIKey of N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?

The InChIKey is DKQZLMLBBYWOMQ-GIFGLUKTSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-20-14-24(7-10-28(20)21(2)19-41)32(37-26-8-6-23-12-13-35-33(42)30(23)16-26)34(43)38(4)18-25-15-27(40(44)45)9-11-29(25)31-17-36-22(3)39(31)5/h6-17,21,32,37,41H,18-19H2,1-5H3,(H,35,42)/t21-,32?/m0/s1.

What are the key properties of N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?

N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide has a molecular weight of 608.70 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,3-dimethylimidazol-4-yl)-5-nitrophenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide is sourced from PubChem (CID 59315044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).