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

C35H36N4O4 — CID 171350976

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

(2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 171350976) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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: (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 171350976
• Molecular Formula: C35H36N4O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.27
• IUPAC Name: (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1C2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H36N4O4/c40-32-21-38(17-14-23-12-15-37(16-13-23)20-24-6-2-1-3-7-24)35(41)29-19-27-26-8-4-5-9-28(26)36-33(27)34(39(29)32)25-10-11-30-31(18-25)43-22-42-30/h1-11,18,23,29,34,36H,12-17,19-22H2/t29?,34-/m1/s1
• InChIKey: KVANOXIAOYTXBY-VWERDZHISA-N
• XLogP: 4.88
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.88
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 (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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 (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 171350976) is (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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 (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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 (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1.

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

The InChIKey is KVANOXIAOYTXBY-VWERDZHISA-N. The full InChI is InChI=1S/C35H36N4O4/c40-32-21-38(17-14-23-12-15-37(16-13-23)20-24-6-2-1-3-7-24)35(41)29-19-27-26-8-4-5-9-28(26)36-33(27)34(39(29)32)25-10-11-30-31(18-25)43-22-42-30/h1-11,18,23,29,34,36H,12-17,19-22H2/t29?,34-/m1/s1.

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

(2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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 576.70 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-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 171350976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).