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

C28H34ClN3O4 — CID 99751653

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

(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751653) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-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-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751653
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-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(C1CCCCC1)[C@H]3C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H34ClN3O4/c29-17-8-7-11-19(16-17)31-25(33)22-21-14-15-28(36-21)23(22)27(35)32(20-12-5-2-6-13-20)24(28)26(34)30-18-9-3-1-4-10-18/h7-8,11,14-16,18,20-24H,1-6,9-10,12-13H2,(H,30,34)(H,31,33)/t21-,22-,23-,24-,28-/m0/s1
• InChIKey: QHZKQHYGPAPKHN-OPHJYBJGSA-N
• XLogP: 4.21
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-chlorophenyl)-2-N,3-dicyclohexyl-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-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751653) is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-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-(3-chlorophenyl)-2-N,3-dicyclohexyl-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-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-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(C1CCCCC1)[C@H]3C(=O)NC1CCCCC1.

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

The InChIKey is QHZKQHYGPAPKHN-OPHJYBJGSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c29-17-8-7-11-19(16-17)31-25(33)22-21-14-15-28(36-21)23(22)27(35)32(20-12-5-2-6-13-20)24(28)26(34)30-18-9-3-1-4-10-18/h7-8,11,14-16,18,20-24H,1-6,9-10,12-13H2,(H,30,34)(H,31,33)/t21-,22-,23-,24-,28-/m0/s1.

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

(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 512.05 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).