N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide

C36H36ClN3O6 — CID 58768120

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide (PubChem CID 58768120) has the molecular formula C36H36ClN3O6 and a molecular weight of 642.15 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide
• PubChem CID: 58768120
• Molecular Formula: C36H36ClN3O6
• Molecular Weight: 642.15 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide
• SMILES: COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C36H36ClN3O6/c1-45-27-12-13-32-29(20-27)31(41)21-33(46-32)35(43)38-30(19-23-8-10-26(37)11-9-23)36(44)39-17-14-24(15-18-39)28-6-3-2-5-25(28)22-40-16-4-7-34(40)42/h2-3,5-6,8-13,20-21,24,30H,4,7,14-19,22H2,1H3,(H,38,43)/t30-/m0/s1
• InChIKey: RTVQQJJTCWHTPT-PMERELPUSA-N
• XLogP: 5.32
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.15
LogP ≤ 5	5.32
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-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide (CID 58768120) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide is COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1.

What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The InChIKey is RTVQQJJTCWHTPT-PMERELPUSA-N. The full InChI is InChI=1S/C36H36ClN3O6/c1-45-27-12-13-32-29(20-27)31(41)21-33(46-32)35(43)38-30(19-23-8-10-26(37)11-9-23)36(44)39-17-14-24(15-18-39)28-6-3-2-5-25(28)22-40-16-4-7-34(40)42/h2-3,5-6,8-13,20-21,24,30H,4,7,14-19,22H2,1H3,(H,38,43)/t30-/m0/s1.

What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide?

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 642.15 g/mol, XLogP of 5.32, 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-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).