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

C31H41ClN4O4 — CID 129435022

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

(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435022) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435022
• Molecular Formula: C31H41ClN4O4
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.28
• IUPAC Name: (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H41ClN4O4/c1-2-23-10-6-7-17-35(23)18-19-36-27(29(38)34-21-8-4-3-5-9-21)31-16-15-24(40-31)25(26(31)30(36)39)28(37)33-22-13-11-20(32)12-14-22/h11-16,21,23-27H,2-10,17-19H2,1H3,(H,33,37)(H,34,38)/t23-,24+,25-,26+,27-,31+/m1/s1
• InChIKey: ASEQJUOLXOPIIX-SSKQBJFASA-N
• XLogP: 4.14
• 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	4.14
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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435022) is (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is ASEQJUOLXOPIIX-SSKQBJFASA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-2-23-10-6-7-17-35(23)18-19-36-27(29(38)34-21-8-4-3-5-9-21)31-16-15-24(40-31)25(26(31)30(36)39)28(37)33-22-13-11-20(32)12-14-22/h11-16,21,23-27H,2-10,17-19H2,1H3,(H,33,37)(H,34,38)/t23-,24+,25-,26+,27-,31+/m1/s1.

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

(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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 569.15 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-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 129435022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).