(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H18N6O — CID 7258556

IUPAC(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n2ncnc2n1
InChIInChI=1S/C17H18N6O/c1-11-5-15(23-17(20-11)18-10-19-23)21-7-12-6-13(9-21)14-3-2-4-16(24)22(14)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyGXFZWSXDGKHNIF-OLZOCXBDSA-N
MW322.37 g/mol
LogP1.22
Rot. Bonds1

About (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7258556) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7258556
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n2ncnc2n1
InChIInChI=1S/C17H18N6O/c1-11-5-15(23-17(20-11)18-10-19-23)21-7-12-6-13(9-21)14-3-2-4-16(24)22(14)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyGXFZWSXDGKHNIF-OLZOCXBDSA-N
XLogP1.22
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60916273
7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 97221913
5-methyl-7-[3-(trifluoromethyl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163354019
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 154778523
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4621635
7-(4-cyclopropylidenepiperidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121184229
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3815557

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7258556) is (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n2ncnc2n1.
What is the InChIKey of (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GXFZWSXDGKHNIF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-5-15(23-17(20-11)18-10-19-23)21-7-12-6-13(9-21)14-3-2-4-16(24)22(14)8-12/h2-5,10,12-13H,6-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 322.37 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7258556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).