(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H34ClN3O4 — CID 98181232

About (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181232) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98181232
• Molecular Formula: C31H34ClN3O4
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.22
• IUPAC Name: (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]4C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C31H34ClN3O4/c1-18-14-19(2)16-23(15-18)34-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-20-8-10-21(32)11-9-20)27(31)29(37)33-22-6-4-3-5-7-22/h8-16,22,24-27H,3-7,17H2,1-2H3,(H,33,37)(H,34,36)/t24-,25-,26-,27+,31-/m0/s1
• InChIKey: DTIXTFWZNMZFJR-LUOFYKQISA-N
• XLogP: 4.70
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	4.70
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 (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181232) is (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]4C(=O)NC2CCCCC2)c1.

What is the InChIKey of (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is DTIXTFWZNMZFJR-LUOFYKQISA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-18-14-19(2)16-23(15-18)34-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-20-8-10-21(32)11-9-20)27(31)29(37)33-22-6-4-3-5-7-22/h8-16,22,24-27H,3-7,17H2,1-2H3,(H,33,37)(H,34,36)/t24-,25-,26-,27+,31-/m0/s1.

What are the key properties of (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 548.08 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).