12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

C18H18N4O — CID 71112238

IUPAC12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESCC1CCCn2c(nc3cc(-c4ccccn4)cnc3c2=O)C1
InChIInChI=1S/C18H18N4O/c1-12-5-4-8-22-16(9-12)21-15-10-13(11-20-17(15)18(22)23)14-6-2-3-7-19-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyAQQIYDBAGWHKBS-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.83
Rot. Bonds1

About 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 71112238) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID71112238
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESCC1CCCn2c(nc3cc(-c4ccccn4)cnc3c2=O)C1
InChIInChI=1S/C18H18N4O/c1-12-5-4-8-22-16(9-12)21-15-10-13(11-20-17(15)18(22)23)14-6-2-3-7-19-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyAQQIYDBAGWHKBS-UHFFFAOYSA-N
XLogP2.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (CID 71112238) is 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is CC1CCCn2c(nc3cc(-c4ccccn4)cnc3c2=O)C1.
What is the InChIKey of 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is AQQIYDBAGWHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-5-4-8-22-16(9-12)21-15-10-13(11-20-17(15)18(22)23)14-6-2-3-7-19-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3.
What are the key properties of 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 306.37 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 71112238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).