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

C35H35ClN4O6 — CID 58768360

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

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 58768360) has the molecular formula C35H35ClN4O6 and a molecular weight of 643.14 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-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-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
• PubChem CID: 58768360
• Molecular Formula: C35H35ClN4O6
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.22
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-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)N3CCN(c4ccccc4CN4CCCC4=O)CC3)oc2c1
• InChI: InChI=1S/C35H35ClN4O6/c1-45-26-12-13-27-30(41)21-32(46-31(27)20-26)34(43)37-28(19-23-8-10-25(36)11-9-23)35(44)39-17-15-38(16-18-39)29-6-3-2-5-24(29)22-40-14-4-7-33(40)42/h2-3,5-6,8-13,20-21,28H,4,7,14-19,22H2,1H3,(H,37,43)/t28-/m0/s1
• InChIKey: WWLBVQLZBVCRNL-NDEPHWFRSA-N
• XLogP: 4.27
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]piperazin-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-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide (CID 58768360) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-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-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-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-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-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)N3CCN(c4ccccc4CN4CCCC4=O)CC3)oc2c1.

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

The InChIKey is WWLBVQLZBVCRNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35ClN4O6/c1-45-26-12-13-27-30(41)21-32(46-31(27)20-26)34(43)37-28(19-23-8-10-25(36)11-9-23)35(44)39-17-15-38(16-18-39)29-6-3-2-5-24(29)22-40-14-4-7-33(40)42/h2-3,5-6,8-13,20-21,28H,4,7,14-19,22H2,1H3,(H,37,43)/t28-/m0/s1.

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

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 643.14 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).