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

C29H37N3O6 — CID 87049702

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

(5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049702) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is (5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049702
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: (5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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(CC3CCCO3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C29H37N3O6/c1-17-7-3-4-11-21(17)31-27(34)25-29-13-12-22(38-29)23(26(33)30-18-8-5-9-19(15-18)36-2)24(29)28(35)32(25)16-20-10-6-14-37-20/h5,8-9,12-13,15,17,20-25H,3-4,6-7,10-11,14,16H2,1-2H3,(H,30,33)(H,31,34)/t17?,20?,21?,22-,23?,24-,25?,29?/m1/s1
• InChIKey: RIPHZONYKZCRAI-NSEJEKBXSA-N
• XLogP: 2.66
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049702) is (5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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(CC3CCCO3)C(=O)[C@@H]24)c1.

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

The InChIKey is RIPHZONYKZCRAI-NSEJEKBXSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-17-7-3-4-11-21(17)31-27(34)25-29-13-12-22(38-29)23(26(33)30-18-8-5-9-19(15-18)36-2)24(29)28(35)32(25)16-20-10-6-14-37-20/h5,8-9,12-13,15,17,20-25H,3-4,6-7,10-11,14,16H2,1-2H3,(H,30,33)(H,31,34)/t17?,20?,21?,22-,23?,24-,25?,29?/m1/s1.

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

(5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).