N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

C35H35ClN4O7 — CID 58768257

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58768257) has the molecular formula C35H35ClN4O7 and a molecular weight of 659.14 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• PubChem CID: 58768257
• Molecular Formula: C35H35ClN4O7
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.22
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(O)c(O)cc2o1
• InChI: InChI=1S/C35H35ClN4O7/c36-24-10-8-22(9-11-24)17-26(37-34(45)32-19-28(41)25-18-29(42)30(43)20-31(25)47-32)35(46)39-15-13-38(14-16-39)27-6-2-1-5-23(27)21-40-12-4-3-7-33(40)44/h1-2,5-6,8-11,18-20,26,42-43H,3-4,7,12-17,21H2,(H,37,45)/t26-/m1/s1
• InChIKey: IPFKWBDHOWRNCG-AREMUKBSSA-N
• XLogP: 4.06
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58768257) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(O)c(O)cc2o1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The InChIKey is IPFKWBDHOWRNCG-AREMUKBSSA-N. The full InChI is InChI=1S/C35H35ClN4O7/c36-24-10-8-22(9-11-24)17-26(37-34(45)32-19-28(41)25-18-29(42)30(43)20-31(25)47-32)35(46)39-15-13-38(14-16-39)27-6-2-1-5-23(27)21-40-12-4-3-7-33(40)44/h1-2,5-6,8-11,18-20,26,42-43H,3-4,7,12-17,21H2,(H,37,45)/t26-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 659.14 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).