(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H42ClN3O4 — CID 129436200

About (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436200) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436200
• Molecular Formula: C32H42ClN3O4
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.29
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCC(C)CC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1Cl
• InChI: InChI=1S/C32H42ClN3O4/c1-17-8-12-22(13-9-17)36-28(30(38)35-24-7-5-6-18(2)20(24)4)32-15-14-25(40-32)26(27(32)31(36)39)29(37)34-21-11-10-19(3)23(33)16-21/h10-11,14-18,20,22,24-28H,5-9,12-13H2,1-4H3,(H,34,37)(H,35,38)/t17?,18-,20-,22?,24-,25+,26-,27+,28+,32+/m1/s1
• InChIKey: MPEFHFNTFBBMIT-AKZIETJOSA-N
• XLogP: 5.26
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	5.26
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,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436200) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCC(C)CC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1Cl.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is MPEFHFNTFBBMIT-AKZIETJOSA-N. The full InChI is InChI=1S/C32H42ClN3O4/c1-17-8-12-22(13-9-17)36-28(30(38)35-24-7-5-6-18(2)20(24)4)32-15-14-25(40-32)26(27(32)31(36)39)29(37)34-21-11-10-19(3)23(33)16-21/h10-11,14-18,20,22,24-28H,5-9,12-13H2,1-4H3,(H,34,37)(H,35,38)/t17?,18-,20-,22?,24-,25+,26-,27+,28+,32+/m1/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 568.16 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).