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

C31H41ClN4O4 — CID 129437031

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

(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437031) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437031
• Molecular Formula: C31H41ClN4O4
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.28
• IUPAC Name: (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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(CCCN2CCCC2)C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]12O3
• InChI: InChI=1S/C31H41ClN4O4/c1-19-8-5-11-23(20(19)2)34-29(38)27-31-13-12-24(40-31)25(28(37)33-22-10-6-9-21(32)18-22)26(31)30(39)36(27)17-7-16-35-14-3-4-15-35/h6,9-10,12-13,18-20,23-27H,3-5,7-8,11,14-17H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-,23+,24-,25-,26-,27+,31+/m1/s1
• InChIKey: VKXUOUCDXUKQAS-GGZFCWAESA-N
• XLogP: 3.86
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	3.86
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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437031) is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-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(CCCN2CCCC2)C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]12O3.

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

The InChIKey is VKXUOUCDXUKQAS-GGZFCWAESA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-19-8-5-11-23(20(19)2)34-29(38)27-31-13-12-24(40-31)25(28(37)33-22-10-6-9-21(32)18-22)26(31)30(39)36(27)17-7-16-35-14-3-4-15-35/h6,9-10,12-13,18-20,23-27H,3-5,7-8,11,14-17H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-,23+,24-,25-,26-,27+,31+/m1/s1.

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

(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 569.15 g/mol, XLogP of 3.86, 8 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-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).