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

C27H34ClN3O5 — CID 129436640

About (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436640) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436640
• Molecular Formula: C27H34ClN3O5
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.22
• IUPAC Name: (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
• InChI: InChI=1S/C27H34ClN3O5/c1-15-5-4-6-19(16(15)2)30-25(33)23-27-12-11-20(36-27)21(22(27)26(34)31(23)13-14-35-3)24(32)29-18-9-7-17(28)8-10-18/h7-12,15-16,19-23H,4-6,13-14H2,1-3H3,(H,29,32)(H,30,33)/t15-,16-,19-,20-,21-,22-,23+,27+/m1/s1
• InChIKey: QWKWQIBCXBCMHO-MCEGCIETSA-N
• XLogP: 3.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	3.02
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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436640) is (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C.

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

The InChIKey is QWKWQIBCXBCMHO-MCEGCIETSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-15-5-4-6-19(16(15)2)30-25(33)23-27-12-11-20(36-27)21(22(27)26(34)31(23)13-14-35-3)24(32)29-18-9-7-17(28)8-10-18/h7-12,15-16,19-23H,4-6,13-14H2,1-3H3,(H,29,32)(H,30,33)/t15-,16-,19-,20-,21-,22-,23+,27+/m1/s1.

What are the key properties of (1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 516.04 g/mol, XLogP of 3.02, 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,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).