(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H36N4O4 — CID 129435842

About (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435842) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435842
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2cccnc2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1
• InChI: InChI=1S/C31H36N4O4/c1-18-7-4-10-22(15-18)33-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-21-9-6-14-32-16-21)27(31)29(37)34-23-11-5-8-19(2)20(23)3/h4,6-7,9-10,12-16,19-20,23-27H,5,8,11,17H2,1-3H3,(H,33,36)(H,34,37)/t19-,20+,23+,24+,25-,26+,27+,31+/m0/s1
• InChIKey: JILVMBGRBMXQTP-FRGLJFDKSA-N
• XLogP: 3.62
• TPSA: 100.63 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	528.65
LogP ≤ 5	3.62
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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435842) is (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2cccnc2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1.

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

The InChIKey is JILVMBGRBMXQTP-FRGLJFDKSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-18-7-4-10-22(15-18)33-28(36)25-24-12-13-31(39-24)26(25)30(38)35(17-21-9-6-14-32-16-21)27(31)29(37)34-23-11-5-8-19(2)20(23)3/h4,6-7,9-10,12-16,19-20,23-27H,5,8,11,17H2,1-3H3,(H,33,36)(H,34,37)/t19-,20+,23+,24+,25-,26+,27+,31+/m0/s1.

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

(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.62, 6 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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).