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

C30H39N3O5 — CID 87049200

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

(5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049200) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049200
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(C3CCCCCC3)C(=O)[C@H]24)c1
• InChI: InChI=1S/C30H39N3O5/c1-37-22-15-9-12-20(18-22)32-27(34)24-23-16-17-30(38-23)25(24)29(36)33(21-13-7-2-3-8-14-21)26(30)28(35)31-19-10-5-4-6-11-19/h9,12,15-19,21,23-26H,2-8,10-11,13-14H2,1H3,(H,31,35)(H,32,34)/t23-,24?,25-,26?,30?/m0/s1
• InChIKey: BHHWIQZAXKPRNR-URBNXYELSA-N
• XLogP: 3.96
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.96
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 (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049200) is (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(C3CCCCCC3)C(=O)[C@H]24)c1.

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

The InChIKey is BHHWIQZAXKPRNR-URBNXYELSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-37-22-15-9-12-20(18-22)32-27(34)24-23-16-17-30(38-23)25(24)29(36)33(21-13-7-2-3-8-14-21)26(30)28(35)31-19-10-5-4-6-11-19/h9,12,15-19,21,23-26H,2-8,10-11,13-14H2,1H3,(H,31,35)(H,32,34)/t23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 521.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).