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

C35H50N4O4 — CID 129436638

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436638) has the molecular formula C35H50N4O4 and a molecular weight of 590.81 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436638
• Molecular Formula: C35H50N4O4
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.38
• IUPAC Name: (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
• InChI: InChI=1S/C35H50N4O4/c1-6-26-11-7-8-15-38(26)16-17-39-31(33(41)37-27-12-9-10-23(4)24(27)5)35-14-13-28(43-35)29(30(35)34(39)42)32(40)36-25-19-21(2)18-22(3)20-25/h13-14,18-20,23-24,26-31H,6-12,15-17H2,1-5H3,(H,36,40)(H,37,41)/t23-,24-,26-,27-,28+,29-,30+,31+,35+/m1/s1
• InChIKey: QUQIXAWIWMHCPS-VMPZRSKYSA-N
• XLogP: 4.60
• 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	4.60
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 (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436638) is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-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,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C.

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

The InChIKey is QUQIXAWIWMHCPS-VMPZRSKYSA-N. The full InChI is InChI=1S/C35H50N4O4/c1-6-26-11-7-8-15-38(26)16-17-39-31(33(41)37-27-12-9-10-23(4)24(27)5)35-14-13-28(43-35)29(30(35)34(39)42)32(40)36-25-19-21(2)18-22(3)20-25/h13-14,18-20,23-24,26-31H,6-12,15-17H2,1-5H3,(H,36,40)(H,37,41)/t23-,24-,26-,27-,28+,29-,30+,31+,35+/m1/s1.

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-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 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).