(1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C35H50N4O4 — CID 99751113

About (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751113) has the molecular formula C35H50N4O4 and a molecular weight of 590.81 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751113
• Molecular Formula: C35H50N4O4
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.38
• IUPAC Name: (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCCCCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
• InChI: InChI=1S/C35H50N4O4/c1-22(2)25-12-14-26(15-13-25)36-32(40)29-28-16-17-35(43-28)30(29)34(42)39(21-20-38-18-7-5-6-8-19-38)31(35)33(41)37-27-11-9-10-23(3)24(27)4/h12-17,22-24,27-31H,5-11,18-21H2,1-4H3,(H,36,40)(H,37,41)/t23-,24+,27-,28-,29+,30-,31-,35-/m1/s1
• InChIKey: OCZFXPMOBJEIGD-UGOLHSGVSA-N
• XLogP: 4.72
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	4.72
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 (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751113) is (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCCCCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.

What is the InChIKey of (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is OCZFXPMOBJEIGD-UGOLHSGVSA-N. The full InChI is InChI=1S/C35H50N4O4/c1-22(2)25-12-14-26(15-13-25)36-32(40)29-28-16-17-35(43-28)30(29)34(42)39(21-20-38-18-7-5-6-8-19-38)31(35)33(41)37-27-11-9-10-23(3)24(27)4/h12-17,22-24,27-31H,5-11,18-21H2,1-4H3,(H,36,40)(H,37,41)/t23-,24+,27-,28-,29+,30-,31-,35-/m1/s1.

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

(1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 590.81 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).