4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

C31H16N6O3 — CID 71113731

IUPAC4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESO=C1c2ccc3c(=O)n4c(-c5ccccn5)c(-c5ccccn5)nc4c4ccc(c2c34)C(=O)N1c1ccccn1
InChIInChI=1S/C31H16N6O3/c38-29-19-11-10-17-24-18(12-13-20(25(19)24)30(39)36(29)23-9-3-6-16-34-23)31(40)37-27(22-8-2-5-15-33-22)26(35-28(17)37)21-7-1-4-14-32-21/h1-16H
InChIKeyAGMBZSIAWZWINH-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.76
Rot. Bonds3

About 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (PubChem CID 71113731) has the molecular formula C31H16N6O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.

Molecular Properties

Compound Name4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
PubChem CID71113731
Molecular FormulaC31H16N6O3
Molecular Weight520.51 g/mol
Exact Mass520.13
IUPAC Name4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESO=C1c2ccc3c(=O)n4c(-c5ccccn5)c(-c5ccccn5)nc4c4ccc(c2c34)C(=O)N1c1ccccn1
InChIInChI=1S/C31H16N6O3/c38-29-19-11-10-17-24-18(12-13-20(25(19)24)30(39)36(29)23-9-3-6-16-34-23)31(40)37-27(22-8-2-5-15-33-22)26(35-28(17)37)21-7-1-4-14-32-21/h1-16H
InChIKeyAGMBZSIAWZWINH-UHFFFAOYSA-N
XLogP4.76
TPSA110.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The IUPAC name of 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (CID 71113731) is 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.
What is the SMILES notation for 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The canonical SMILES for 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is O=C1c2ccc3c(=O)n4c(-c5ccccn5)c(-c5ccccn5)nc4c4ccc(c2c34)C(=O)N1c1ccccn1.
What is the InChIKey of 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The InChIKey is AGMBZSIAWZWINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N6O3/c38-29-19-11-10-17-24-18(12-13-20(25(19)24)30(39)36(29)23-9-3-6-16-34-23)31(40)37-27(22-8-2-5-15-33-22)26(35-28(17)37)21-7-1-4-14-32-21/h1-16H.
What are the key properties of 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione has a molecular weight of 520.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is sourced from PubChem (CID 71113731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).