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

C31H41N3O5 — CID 87049707

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

(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049707) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049707
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-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)NC3CCCCC3C)N(C3CCCCC3C)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C31H41N3O5/c1-18-9-4-6-13-22(18)33-29(36)27-31-16-15-24(39-31)25(28(35)32-20-11-8-12-21(17-20)38-3)26(31)30(37)34(27)23-14-7-5-10-19(23)2/h8,11-12,15-19,22-27H,4-7,9-10,13-14H2,1-3H3,(H,32,35)(H,33,36)/t18?,19?,22?,23?,24-,25?,26-,27?,31?/m1/s1
• InChIKey: YPKNPMJXIKBUPA-UZXOODMXSA-N
• XLogP: 4.06
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.06
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 (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049707) is (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-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)NC3CCCCC3C)N(C3CCCCC3C)C(=O)[C@@H]24)c1.

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

The InChIKey is YPKNPMJXIKBUPA-UZXOODMXSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-18-9-4-6-13-22(18)33-29(36)27-31-16-15-24(39-31)25(28(35)32-20-11-8-12-21(17-20)38-3)26(31)30(37)34(27)23-14-7-5-10-19(23)2/h8,11-12,15-19,22-27H,4-7,9-10,13-14H2,1-3H3,(H,32,35)(H,33,36)/t18?,19?,22?,23?,24-,25?,26-,27?,31?/m1/s1.

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

(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 535.69 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).