5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

C19H15N3O2 — CID 137206669

IUPAC5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione
SMILESCc1cc(=O)n2c(n1)-c1c(cc3cccc4c3c1C(=O)N4)C2(C)C
InChIInChI=1S/C19H15N3O2/c1-9-7-13(23)22-17(20-9)15-11(19(22,2)3)8-10-5-4-6-12-14(10)16(15)18(24)21-12/h4-8H,1-3H3,(H,21,24)
InChIKeyUVGGYMKLNRBJOI-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.03
Rot. Bonds

About 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione (PubChem CID 137206669) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione.

Molecular Properties

Compound Name5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione
PubChem CID137206669
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione
SMILESCc1cc(=O)n2c(n1)-c1c(cc3cccc4c3c1C(=O)N4)C2(C)C
InChIInChI=1S/C19H15N3O2/c1-9-7-13(23)22-17(20-9)15-11(19(22,2)3)8-10-5-4-6-12-14(10)16(15)18(24)21-12/h4-8H,1-3H3,(H,21,24)
InChIKeyUVGGYMKLNRBJOI-UHFFFAOYSA-N
XLogP3.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione?
The IUPAC name of 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione (CID 137206669) is 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione.
What is the SMILES notation for 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione?
The canonical SMILES for 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione is Cc1cc(=O)n2c(n1)-c1c(cc3cccc4c3c1C(=O)N4)C2(C)C.
What is the InChIKey of 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione?
The InChIKey is UVGGYMKLNRBJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-9-7-13(23)22-17(20-9)15-11(19(22,2)3)8-10-5-4-6-12-14(10)16(15)18(24)21-12/h4-8H,1-3H3,(H,21,24).
What are the key properties of 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione?
5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione has a molecular weight of 317.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione is sourced from PubChem (CID 137206669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).