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

C37H38ClN3O6 — CID 58917558

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

N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide (PubChem CID 58917558) has the molecular formula C37H38ClN3O6 and a molecular weight of 656.18 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide
• PubChem CID: 58917558
• Molecular Formula: C37H38ClN3O6
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.24
• IUPAC Name: N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide
• SMILES: COc1cc2oc(C(=O)N[C@@H](C=C3CCN(c4ccccc4CN4CCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2cc1OC
• InChI: InChI=1S/C37H38ClN3O6/c1-45-33-20-29-31(42)21-35(47-32(29)22-34(33)46-2)37(44)39-28(18-24-9-11-27(38)12-10-24)19-25-13-16-40(17-14-25)30-7-4-3-6-26(30)23-41-15-5-8-36(41)43/h3-4,6-7,9-12,19-22,28H,5,8,13-18,23H2,1-2H3,(H,39,44)/t28-/m1/s1
• InChIKey: COMOJCSYGAIOPT-MUUNZHRXSA-N
• XLogP: 6.15
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide (CID 58917558) is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide is COc1cc2oc(C(=O)N[C@@H](C=C3CCN(c4ccccc4CN4CCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2cc1OC.

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

The InChIKey is COMOJCSYGAIOPT-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H38ClN3O6/c1-45-33-20-29-31(42)21-35(47-32(29)22-34(33)46-2)37(44)39-28(18-24-9-11-27(38)12-10-24)19-25-13-16-40(17-14-25)30-7-4-3-6-26(30)23-41-15-5-8-36(41)43/h3-4,6-7,9-12,19-22,28H,5,8,13-18,23H2,1-2H3,(H,39,44)/t28-/m1/s1.

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

N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide has a molecular weight of 656.18 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).