N-[[2-(3,5-dimethyl-1,2-oxazol-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

C34H35N5O6 — CID 59315035

About N-[[2-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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 59315035) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[[2-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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: 59315035
• Molecular Formula: C34H35N5O6
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.26
• IUPAC Name: N-[[2-(3,5-dimethyl-1,2-oxazol-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-c2c(C)noc2C)ccc1[C@@H](C)CO
• InChI: InChI=1S/C34H35N5O6/c1-19-14-24(7-10-28(19)20(2)18-40)32(36-26-8-6-23-12-13-35-33(41)30(23)16-26)34(42)38(5)17-25-15-27(39(43)44)9-11-29(25)31-21(3)37-45-22(31)4/h6-16,20,32,36,40H,17-18H2,1-5H3,(H,35,41)/t20-,32?/m0/s1
• InChIKey: XSIQPGHKMNHZDU-QIFAOCFZSA-N
• XLogP: 5.92
• TPSA: 154.60 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	609.68
LogP ≤ 5	5.92
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-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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 59315035) is N-[[2-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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-c2c(C)noc2C)ccc1[C@@H](C)CO.

What is the InChIKey of N-[[2-(3,5-dimethyl-1,2-oxazol-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 XSIQPGHKMNHZDU-QIFAOCFZSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-19-14-24(7-10-28(19)20(2)18-40)32(36-26-8-6-23-12-13-35-33(41)30(23)16-26)34(42)38(5)17-25-15-27(39(43)44)9-11-29(25)31-21(3)37-45-22(31)4/h6-16,20,32,36,40H,17-18H2,1-5H3,(H,35,41)/t20-,32?/m0/s1.

What are the key properties of N-[[2-(3,5-dimethyl-1,2-oxazol-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-(3,5-dimethyl-1,2-oxazol-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 609.68 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-dimethyl-1,2-oxazol-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 59315035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).