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

C37H37ClN2O6 — CID 58917493

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

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58917493) has the molecular formula C37H37ClN2O6 and a molecular weight of 641.16 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• PubChem CID: 58917493
• Molecular Formula: C37H37ClN2O6
• Molecular Weight: 641.16 g/mol
• Exact Mass: 640.23
• IUPAC Name: N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1
• InChI: InChI=1S/C37H37ClN2O6/c38-27-14-10-24(11-15-27)18-28(39-37(45)35-20-31(41)30-19-32(42)33(43)21-34(30)46-35)17-23-8-12-25(13-9-23)29-6-2-1-5-26(29)22-40-16-4-3-7-36(40)44/h1-2,5-6,10-11,14-15,17,19-21,25,28,42-43H,3-4,7-9,12-13,16,18,22H2,(H,39,45)/b23-17-/t25?,28-/m0/s1
• InChIKey: FNSVUSHUVVJXCK-ZIHMOPEZSA-N
• XLogP: 7.00
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.16
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58917493) is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)c(O)cc2o1.

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

The InChIKey is FNSVUSHUVVJXCK-ZIHMOPEZSA-N. The full InChI is InChI=1S/C37H37ClN2O6/c38-27-14-10-24(11-15-27)18-28(39-37(45)35-20-31(41)30-19-32(42)33(43)21-34(30)46-35)17-23-8-12-25(13-9-23)29-6-2-1-5-26(29)22-40-16-4-3-7-36(40)44/h1-2,5-6,10-11,14-15,17,19-21,25,28,42-43H,3-4,7-9,12-13,16,18,22H2,(H,39,45)/b23-17-/t25?,28-/m0/s1.

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

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 641.16 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).