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

C36H36ClN3O6 — CID 58917368

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

N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58917368) has the molecular formula C36H36ClN3O6 and a molecular weight of 642.15 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• PubChem CID: 58917368
• Molecular Formula: C36H36ClN3O6
• Molecular Weight: 642.15 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-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(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1
• InChI: InChI=1S/C36H36ClN3O6/c37-26-10-8-23(9-11-26)17-27(38-36(45)34-20-30(41)28-19-31(42)32(43)21-33(28)46-34)18-24-12-15-39(16-13-24)29-6-2-1-5-25(29)22-40-14-4-3-7-35(40)44/h1-2,5-6,8-11,18-21,27,42-43H,3-4,7,12-17,22H2,(H,38,45)/t27-/m1/s1
• InChIKey: LDSQSQUEWVXODU-HHHXNRCGSA-N
• XLogP: 5.94
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.15
LogP ≤ 5	5.94
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-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58917368) is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-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(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1.

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

The InChIKey is LDSQSQUEWVXODU-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H36ClN3O6/c37-26-10-8-23(9-11-26)17-27(38-36(45)34-20-30(41)28-19-31(42)32(43)21-33(28)46-34)18-24-12-15-39(16-13-24)29-6-2-1-5-25(29)22-40-14-4-3-7-35(40)44/h1-2,5-6,8-11,18-21,27,42-43H,3-4,7,12-17,22H2,(H,38,45)/t27-/m1/s1.

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

N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 642.15 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 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-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).