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

C30H39ClN4O4 — CID 98180382

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

(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180382) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180382
• Molecular Formula: C30H39ClN4O4
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.27
• IUPAC Name: (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H39ClN4O4/c31-20-9-7-12-22(19-20)33-27(36)24-23-13-14-30(39-23)25(24)29(38)35(18-8-17-34-15-5-2-6-16-34)26(30)28(37)32-21-10-3-1-4-11-21/h7,9,12-14,19,21,23-26H,1-6,8,10-11,15-18H2,(H,32,37)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1
• InChIKey: VNNHQAPDLJYJND-CDQOISDYSA-N
• XLogP: 3.75
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	3.75
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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180382) is (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1cccc(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1.

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

The InChIKey is VNNHQAPDLJYJND-CDQOISDYSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c31-20-9-7-12-22(19-20)33-27(36)24-23-13-14-30(39-23)25(24)29(38)35(18-8-17-34-15-5-2-6-16-34)26(30)28(37)32-21-10-3-1-4-11-21/h7,9,12-14,19,21,23-26H,1-6,8,10-11,15-18H2,(H,32,37)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1.

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

(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 555.12 g/mol, XLogP of 3.75, 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-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).