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

C34H39N5O4 — CID 59315341

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

N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (PubChem CID 59315341) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
• PubChem CID: 59315341
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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)ccc2N2CCCCC2=O)ccc1[C@@H](C)CO
• InChI: InChI=1S/C34H39N5O4/c1-21-16-24(8-11-28(21)22(2)20-40)32(37-27-10-7-23-13-14-36-33(42)29(23)18-27)34(43)38(3)19-25-17-26(35)9-12-30(25)39-15-5-4-6-31(39)41/h7-14,16-18,22,32,37,40H,4-6,15,19-20,35H2,1-3H3,(H,36,42)/t22-,32?/m0/s1
• InChIKey: QPDAIFTZVMTEJA-LCUARMQBSA-N
• XLogP: 4.84
• TPSA: 131.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (CID 59315341) is N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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)ccc2N2CCCCC2=O)ccc1[C@@H](C)CO.

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

The InChIKey is QPDAIFTZVMTEJA-LCUARMQBSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-21-16-24(8-11-28(21)22(2)20-40)32(37-27-10-7-23-13-14-36-33(42)29(23)18-27)34(43)38(3)19-25-17-26(35)9-12-30(25)39-15-5-4-6-31(39)41/h7-14,16-18,22,32,37,40H,4-6,15,19-20,35H2,1-3H3,(H,36,42)/t22-,32?/m0/s1.

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

N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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 581.72 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]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 59315341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).