(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C32H30N4O4 — CID 24957534

About (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24957534) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 24957534
• Molecular Formula: C32H30N4O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.23
• IUPAC Name: (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@H]1CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26+,31-/m0/s1
• InChIKey: PPJODYFRWIXBIM-JIOSTDMQSA-N
• XLogP: 3.86
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24957534) is (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@H]1CCN(Cc2ccccc2)C1.

What is the InChIKey of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is PPJODYFRWIXBIM-JIOSTDMQSA-N. The full InChI is InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26+,31-/m0/s1.

What are the key properties of (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 534.62 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 24957534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).