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

C32H36ClN3O5 — CID 129435268

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

(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435268) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435268
• Molecular Formula: C32H36ClN3O5
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.23
• IUPAC Name: (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
• InChI: InChI=1S/C32H36ClN3O5/c1-18-6-4-9-24(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-12-10-21(33)11-13-22)27(32)31(39)36(28)17-20-7-5-8-23(16-20)40-3/h5,7-8,10-16,18-19,24-28H,4,6,9,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19-,24+,25+,26+,27+,28-,32-/m0/s1
• InChIKey: CXSQWPUWROHXLR-ZHZGDHMESA-N
• XLogP: 4.58
• TPSA: 96.97 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	578.11
LogP ≤ 5	4.58
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,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435268) is (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-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,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1.

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

The InChIKey is CXSQWPUWROHXLR-ZHZGDHMESA-N. The full InChI is InChI=1S/C32H36ClN3O5/c1-18-6-4-9-24(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-12-10-21(33)11-13-22)27(32)31(39)36(28)17-20-7-5-8-23(16-20)40-3/h5,7-8,10-16,18-19,24-28H,4,6,9,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19-,24+,25+,26+,27+,28-,32-/m0/s1.

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

(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).