3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H32ClN3O4 — CID 3220101

About 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220101) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220101
• Molecular Formula: C30H32ClN3O4
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC12C=CC3(O1)C(C(=O)N(Cc1ccc(Cl)cc1)C3C(=O)NC1CCCCC1)C2C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H32ClN3O4/c1-29-16-17-30(38-29)24(23(29)26(35)32-21-8-4-2-5-9-21)28(37)34(18-19-12-14-20(31)15-13-19)25(30)27(36)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-17,22-25H,3,6-7,10-11,18H2,1H3,(H,32,35)(H,33,36)
• InChIKey: ICZBSXDFYZUBME-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220101) is 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC12C=CC3(O1)C(C(=O)N(Cc1ccc(Cl)cc1)C3C(=O)NC1CCCCC1)C2C(=O)Nc1ccccc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ICZBSXDFYZUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-29-16-17-30(38-29)24(23(29)26(35)32-21-8-4-2-5-9-21)28(37)34(18-19-12-14-20(31)15-13-19)25(30)27(36)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-17,22-25H,3,6-7,10-11,18H2,1H3,(H,32,35)(H,33,36).

What are the key properties of 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).