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

C33H37N3O7 — CID 129435046

About (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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 129435046) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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: 129435046
• Molecular Formula: C33H37N3O7
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.26
• IUPAC Name: (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOc1ccc(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]2CCCC[C@H]2C)cc1
• InChI: InChI=1S/C33H37N3O7/c1-3-40-22-11-9-21(10-12-22)34-30(37)27-25-14-15-33(43-25)28(27)32(39)36(17-20-8-13-24-26(16-20)42-18-41-24)29(33)31(38)35-23-7-5-4-6-19(23)2/h8-16,19,23,25,27-29H,3-7,17-18H2,1-2H3,(H,34,37)(H,35,38)/t19-,23-,25+,27-,28+,29+,33+/m1/s1
• InChIKey: AVWCSUJUAZLZBT-YSTSKMFWSA-N
• XLogP: 3.80
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435046) is (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(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]2CCCC[C@H]2C)cc1.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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 AVWCSUJUAZLZBT-YSTSKMFWSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-3-40-22-11-9-21(10-12-22)34-30(37)27-25-14-15-33(43-25)28(27)32(39)36(17-20-8-13-24-26(16-20)42-18-41-24)29(33)31(38)35-23-7-5-4-6-19(23)2/h8-16,19,23,25,27-29H,3-7,17-18H2,1-2H3,(H,34,37)(H,35,38)/t19-,23-,25+,27-,28+,29+,33+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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 587.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-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 129435046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).