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

C41H45ClN2O4 — CID 58917555

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

6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58917555) has the molecular formula C41H45ClN2O4 and a molecular weight of 665.27 g/mol. Its IUPAC name is 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58917555
• Molecular Formula: C41H45ClN2O4
• Molecular Weight: 665.27 g/mol
• Exact Mass: 664.31
• IUPAC Name: 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: CC(C)(C)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
• InChI: InChI=1S/C41H45ClN2O4/c1-41(2,3)31-17-20-37-35(24-31)36(45)25-38(48-37)40(47)43-33(23-28-13-18-32(42)19-14-28)22-27-11-15-29(16-12-27)34-9-5-4-8-30(34)26-44-21-7-6-10-39(44)46/h4-5,8-9,13-14,17-20,22,24-25,29,33H,6-7,10-12,15-16,21,23,26H2,1-3H3,(H,43,47)/b27-22-/t29?,33-/m1/s1
• InChIKey: RONKEZPFXLPONA-SJAPOKBPSA-N
• XLogP: 8.88
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.27
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58917555) is 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

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

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

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

The InChIKey is RONKEZPFXLPONA-SJAPOKBPSA-N. The full InChI is InChI=1S/C41H45ClN2O4/c1-41(2,3)31-17-20-37-35(24-31)36(45)25-38(48-37)40(47)43-33(23-28-13-18-32(42)19-14-28)22-27-11-15-29(16-12-27)34-9-5-4-8-30(34)26-44-21-7-6-10-39(44)46/h4-5,8-9,13-14,17-20,22,24-25,29,33H,6-7,10-12,15-16,21,23,26H2,1-3H3,(H,43,47)/b27-22-/t29?,33-/m1/s1.

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

6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 665.27 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).