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

C30H28N6O4 — CID 101336503

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

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 101336503) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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: 101336503
• Molecular Formula: C30H28N6O4
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.22
• IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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(Cc2cnccn2)C1
• InChI: InChI=1S/C30H28N6O4/c37-27-16-35(20-7-10-34(15-20)14-19-13-31-8-9-32-19)30(38)24-12-22-21-3-1-2-4-23(21)33-28(22)29(36(24)27)18-5-6-25-26(11-18)40-17-39-25/h1-6,8-9,11,13,20,24,29,33H,7,10,12,14-17H2/t20-,24-,29-/m1/s1
• InChIKey: FFSFECITUQJSLV-ZMKXSNQSSA-N
• XLogP: 2.65
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 101336503) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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(Cc2cnccn2)C1.

What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 FFSFECITUQJSLV-ZMKXSNQSSA-N. The full InChI is InChI=1S/C30H28N6O4/c37-27-16-35(20-7-10-34(15-20)14-19-13-31-8-9-32-19)30(38)24-12-22-21-3-1-2-4-23(21)33-28(22)29(36(24)27)18-5-6-25-26(11-18)40-17-39-25/h1-6,8-9,11,13,20,24,29,33H,7,10,12,14-17H2/t20-,24-,29-/m1/s1.

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

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 536.59 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-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 101336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).