N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

C35H34ClN3O6 — CID 58917741

About N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58917741) has the molecular formula C35H34ClN3O6 and a molecular weight of 628.13 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• PubChem CID: 58917741
• Molecular Formula: C35H34ClN3O6
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.21
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1
• InChI: InChI=1S/C35H34ClN3O6/c36-25-9-7-22(8-10-25)16-26(37-35(44)33-19-29(40)27-18-30(41)31(42)20-32(27)45-33)17-23-11-14-38(15-12-23)28-5-2-1-4-24(28)21-39-13-3-6-34(39)43/h1-2,4-5,7-10,17-20,26,41-42H,3,6,11-16,21H2,(H,37,44)/t26-/m0/s1
• InChIKey: WONMZRSEXYYQGX-SANMLTNESA-N
• XLogP: 5.55
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58917741) is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1.

What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The InChIKey is WONMZRSEXYYQGX-SANMLTNESA-N. The full InChI is InChI=1S/C35H34ClN3O6/c36-25-9-7-22(8-10-25)16-26(37-35(44)33-19-29(40)27-18-30(41)31(42)20-32(27)45-33)17-23-11-14-38(15-12-23)28-5-2-1-4-24(28)21-39-13-3-6-34(39)43/h1-2,4-5,7-10,17-20,26,41-42H,3,6,11-16,21H2,(H,37,44)/t26-/m0/s1.

What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 628.13 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).