tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

C32H40Cl2N4O6 — CID 91303957

About tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (PubChem CID 91303957) has the molecular formula C32H40Cl2N4O6 and a molecular weight of 647.60 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
• PubChem CID: 91303957
• Molecular Formula: C32H40Cl2N4O6
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.23
• IUPAC Name: tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(N2C(=O)C3C(C(=O)Nc4ccc(Cl)c(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C32H40Cl2N4O6/c1-31(2,3)44-30(42)37-15-7-10-20(17-37)38-26(28(40)35-18-8-5-4-6-9-18)32-14-13-23(43-32)24(25(32)29(38)41)27(39)36-19-11-12-21(33)22(34)16-19/h11-14,16,18,20,23-26H,4-10,15,17H2,1-3H3,(H,35,40)(H,36,39)
• InChIKey: ZHBVDVCQUZVNAQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (CID 91303957) is tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2C(=O)C3C(C(=O)Nc4ccc(Cl)c(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)C1.

What is the InChIKey of tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The InChIKey is ZHBVDVCQUZVNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N4O6/c1-31(2,3)44-30(42)37-15-7-10-20(17-37)38-26(28(40)35-18-8-5-4-6-9-18)32-14-13-23(43-32)24(25(32)29(38)41)27(39)36-19-11-12-21(33)22(34)16-19/h11-14,16,18,20,23-26H,4-10,15,17H2,1-3H3,(H,35,40)(H,36,39).

What are the key properties of tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate has a molecular weight of 647.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91303957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).