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

C32H43ClN4O4 — CID 99751829

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

(1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751829) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751829
• Molecular Formula: C32H43ClN4O4
• Molecular Weight: 583.17 g/mol
• Exact Mass: 582.30
• IUPAC Name: (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC[C@@H]1CCCCN1CCCN1C(=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/C32H43ClN4O4/c1-2-24-11-6-7-18-36(24)19-8-20-37-28(30(39)35-22-9-4-3-5-10-22)32-17-16-25(41-32)26(27(32)31(37)40)29(38)34-23-14-12-21(33)13-15-23/h12-17,22,24-28H,2-11,18-20H2,1H3,(H,34,38)(H,35,39)/t24-,25+,26+,27+,28+,32+/m1/s1
• InChIKey: XQIABFIISGRJDJ-FYHPCBKWSA-N
• XLogP: 4.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.17
LogP ≤ 5	4.53
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,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751829) is (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-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,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@@H]1CCCCN1CCCN1C(=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,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is XQIABFIISGRJDJ-FYHPCBKWSA-N. The full InChI is InChI=1S/C32H43ClN4O4/c1-2-24-11-6-7-18-36(24)19-8-20-37-28(30(39)35-22-9-4-3-5-10-22)32-17-16-25(41-32)26(27(32)31(37)40)29(38)34-23-14-12-21(33)13-15-23/h12-17,22,24-28H,2-11,18-20H2,1H3,(H,34,38)(H,35,39)/t24-,25+,26+,27+,28+,32+/m1/s1.

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

(1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-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 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).