(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H43ClN4O4 — CID 129436877

About (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436877) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436877
• Molecular Formula: C32H43ClN4O4
• Molecular Weight: 583.17 g/mol
• Exact Mass: 582.30
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN2CCCC[C@@H]2C)C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]21O3
• InChI: InChI=1S/C32H43ClN4O4/c1-19-8-6-12-24(21(19)3)35-30(39)28-32-14-13-25(41-32)26(29(38)34-23-11-7-10-22(33)18-23)27(32)31(40)37(28)17-16-36-15-5-4-9-20(36)2/h7,10-11,13-14,18-21,24-28H,4-6,8-9,12,15-17H2,1-3H3,(H,34,38)(H,35,39)/t19-,20+,21+,24+,25+,26-,27+,28+,32+/m1/s1
• InChIKey: UCZXFTYSBQUYFD-MICYMVAVSA-N
• XLogP: 4.24
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436877) is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN2CCCC[C@@H]2C)C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]21O3.

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

The InChIKey is UCZXFTYSBQUYFD-MICYMVAVSA-N. The full InChI is InChI=1S/C32H43ClN4O4/c1-19-8-6-12-24(21(19)3)35-30(39)28-32-14-13-25(41-32)26(29(38)34-23-11-7-10-22(33)18-23)27(32)31(40)37(28)17-16-36-15-5-4-9-20(36)2/h7,10-11,13-14,18-21,24-28H,4-6,8-9,12,15-17H2,1-3H3,(H,34,38)(H,35,39)/t19-,20+,21+,24+,25+,26-,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-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-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 583.17 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).