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

C33H36ClN3O6 — CID 98178833

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

(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98178833) has the molecular formula C33H36ClN3O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-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-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98178833
• Molecular Formula: C33H36ClN3O6
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.23
• IUPAC Name: (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1Cl
• InChI: InChI=1S/C33H36ClN3O6/c1-17-5-4-6-23(19(17)3)36-31(39)29-33-12-11-25(43-33)27(30(38)35-21-9-7-18(2)22(34)14-21)28(33)32(40)37(29)15-20-8-10-24-26(13-20)42-16-41-24/h7-14,17,19,23,25,27-29H,4-6,15-16H2,1-3H3,(H,35,38)(H,36,39)/t17-,19-,23+,25+,27-,28+,29+,33+/m0/s1
• InChIKey: AYMRPNOOXWFUJR-JCJKGRNZSA-N
• XLogP: 4.61
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	4.61
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 (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-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-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98178833) is (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-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-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-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-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1Cl.

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

The InChIKey is AYMRPNOOXWFUJR-JCJKGRNZSA-N. The full InChI is InChI=1S/C33H36ClN3O6/c1-17-5-4-6-23(19(17)3)36-31(39)29-33-12-11-25(43-33)27(30(38)35-21-9-7-18(2)22(34)14-21)28(33)32(40)37(29)15-20-8-10-24-26(13-20)42-16-41-24/h7-14,17,19,23,25,27-29H,4-6,15-16H2,1-3H3,(H,35,38)(H,36,39)/t17-,19-,23+,25+,27-,28+,29+,33+/m0/s1.

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

(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 606.12 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98178833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).