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

C30H41N3O5 — CID 129436706

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

(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436706) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436706
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C
• InChI: InChI=1S/C30H41N3O5/c1-4-5-6-9-17-33-26(28(35)32-22-14-8-7-11-19(22)2)30-16-15-23(38-30)24(25(30)29(33)36)27(34)31-20-12-10-13-21(18-20)37-3/h10,12-13,15-16,18-19,22-26H,4-9,11,14,17H2,1-3H3,(H,31,34)(H,32,35)/t19-,22-,23-,24-,25-,26+,30+/m1/s1
• InChIKey: RPJMZPNTCHZGMC-AIYAIOMGSA-N
• XLogP: 4.06
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436706) is (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-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 (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C.

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

The InChIKey is RPJMZPNTCHZGMC-AIYAIOMGSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-4-5-6-9-17-33-26(28(35)32-22-14-8-7-11-19(22)2)30-16-15-23(38-30)24(25(30)29(33)36)27(34)31-20-12-10-13-21(18-20)37-3/h10,12-13,15-16,18-19,22-26H,4-9,11,14,17H2,1-3H3,(H,31,34)(H,32,35)/t19-,22-,23-,24-,25-,26+,30+/m1/s1.

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

(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).