(5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H41Cl2N3O4 — CID 87048680

About (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048680) has the molecular formula C32H41Cl2N3O4 and a molecular weight of 602.60 g/mol. Its IUPAC name is (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048680
• Molecular Formula: C32H41Cl2N3O4
• Molecular Weight: 602.60 g/mol
• Exact Mass: 601.25
• IUPAC Name: (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(C3CCCCCCC3)C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC23O4)C1C
• InChI: InChI=1S/C32H41Cl2N3O4/c1-18-9-8-12-24(19(18)2)36-30(39)28-32-14-13-25(41-32)26(29(38)35-22-16-20(33)15-21(34)17-22)27(32)31(40)37(28)23-10-6-4-3-5-7-11-23/h13-19,23-28H,3-12H2,1-2H3,(H,35,38)(H,36,39)/t18?,19?,24?,25-,26?,27-,28?,32?/m0/s1
• InChIKey: CVHGIZVEJNWKHO-BNKBGZKDSA-N
• XLogP: 6.14
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	6.14
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 (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048680) is (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(C3CCCCCCC3)C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC23O4)C1C.

What is the InChIKey of (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is CVHGIZVEJNWKHO-BNKBGZKDSA-N. The full InChI is InChI=1S/C32H41Cl2N3O4/c1-18-9-8-12-24(19(18)2)36-30(39)28-32-14-13-25(41-32)26(29(38)35-22-16-20(33)15-21(34)17-22)27(32)31(40)37(28)23-10-6-4-3-5-7-11-23/h13-19,23-28H,3-12H2,1-2H3,(H,35,38)(H,36,39)/t18?,19?,24?,25-,26?,27-,28?,32?/m0/s1.

What are the key properties of (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 602.60 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).