N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide

C29H39N3O7 — CID 142941677

About N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide

N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide (PubChem CID 142941677) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide
• PubChem CID: 142941677
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide
• SMILES: CC(NC(=O)c1cc(=O)c2cc(O)c(O)cc2o1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
• InChI: InChI=1S/C29H39N3O7/c1-17(30-25(36)24-15-20(33)19-14-21(34)22(35)16-23(19)39-24)26(37)32-12-10-29(11-13-32,18-8-6-5-7-9-18)27(38)31-28(2,3)4/h14-18,34-35H,5-13H2,1-4H3,(H,30,36)(H,31,38)
• InChIKey: VCXBEOPVHMECND-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide?

The IUPAC name of N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide (CID 142941677) is N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide?

The canonical SMILES for N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide is CC(NC(=O)c1cc(=O)c2cc(O)c(O)cc2o1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.

What is the InChIKey of N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide?

The InChIKey is VCXBEOPVHMECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-17(30-25(36)24-15-20(33)19-14-21(34)22(35)16-23(19)39-24)26(37)32-12-10-29(11-13-32,18-8-6-5-7-9-18)27(38)31-28(2,3)4/h14-18,34-35H,5-13H2,1-4H3,(H,30,36)(H,31,38).

What are the key properties of N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide?

N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 142941677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).