N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide

C37H38ClN3O6 — CID 58768139

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 58768139) has the molecular formula C37H38ClN3O6 and a molecular weight of 656.18 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
• PubChem CID: 58768139
• Molecular Formula: C37H38ClN3O6
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.24
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
• SMILES: COc1ccc2c(=O)cc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCCC4=O)CC3)oc2c1
• InChI: InChI=1S/C37H38ClN3O6/c1-46-28-13-14-30-32(42)22-34(47-33(30)21-28)36(44)39-31(20-24-9-11-27(38)12-10-24)37(45)40-18-15-25(16-19-40)29-7-3-2-6-26(29)23-41-17-5-4-8-35(41)43/h2-3,6-7,9-14,21-22,25,31H,4-5,8,15-20,23H2,1H3,(H,39,44)/t31-/m0/s1
• InChIKey: WJJNMOUPSLUULB-HKBQPEDESA-N
• XLogP: 5.71
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide (CID 58768139) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide is COc1ccc2c(=O)cc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCCC4=O)CC3)oc2c1.

What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide?

The InChIKey is WJJNMOUPSLUULB-HKBQPEDESA-N. The full InChI is InChI=1S/C37H38ClN3O6/c1-46-28-13-14-30-32(42)22-34(47-33(30)21-28)36(44)39-31(20-24-9-11-27(38)12-10-24)37(45)40-18-15-25(16-19-40)29-7-3-2-6-26(29)23-41-17-5-4-8-35(41)43/h2-3,6-7,9-14,21-22,25,31H,4-5,8,15-20,23H2,1H3,(H,39,44)/t31-/m0/s1.

What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide?

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 656.18 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).