N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide

C39H42ClN3O4 — CID 58917638

About N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide (PubChem CID 58917638) has the molecular formula C39H42ClN3O4 and a molecular weight of 652.24 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide
• PubChem CID: 58917638
• Molecular Formula: C39H42ClN3O4
• Molecular Weight: 652.24 g/mol
• Exact Mass: 651.29
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide
• SMILES: CN(C)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
• InChI: InChI=1S/C39H42ClN3O4/c1-42(2)32-18-19-36-34(23-32)35(44)24-37(47-36)39(46)41-31(22-27-12-16-30(40)17-13-27)21-26-10-14-28(15-11-26)33-8-4-3-7-29(33)25-43-20-6-5-9-38(43)45/h3-4,7-8,12-13,16-19,21,23-24,28,31H,5-6,9-11,14-15,20,22,25H2,1-2H3,(H,41,46)/b26-21-/t28?,31-/m1/s1
• InChIKey: KIJNBMURINAAMK-XRGTWORQSA-N
• XLogP: 7.65
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.24
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide (CID 58917638) is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide is CN(C)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1.

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

The InChIKey is KIJNBMURINAAMK-XRGTWORQSA-N. The full InChI is InChI=1S/C39H42ClN3O4/c1-42(2)32-18-19-36-34(23-32)35(44)24-37(47-36)39(46)41-31(22-27-12-16-30(40)17-13-27)21-26-10-14-28(15-11-26)33-8-4-3-7-29(33)25-43-20-6-5-9-38(43)45/h3-4,7-8,12-13,16-19,21,23-24,28,31H,5-6,9-11,14-15,20,22,25H2,1-2H3,(H,41,46)/b26-21-/t28?,31-/m1/s1.

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

N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide has a molecular weight of 652.24 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).