3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C9H9N5O — CID 146690758

IUPAC3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCn1nc2c3c(ncnc31)NC(=O)CC2
InChIInChI=1S/C9H9N5O/c1-14-9-7-5(13-14)2-3-6(15)12-8(7)10-4-11-9/h4H,2-3H2,1H3,(H,10,11,12,15)
InChIKeyQGAJFAJOTCMTBH-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.25
Rot. Bonds

About 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 146690758) has the molecular formula C9H9N5O and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID146690758
Molecular FormulaC9H9N5O
Molecular Weight203.20 g/mol
Exact Mass203.08
IUPAC Name3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCn1nc2c3c(ncnc31)NC(=O)CC2
InChIInChI=1S/C9H9N5O/c1-14-9-7-5(13-14)2-3-6(15)12-8(7)10-4-11-9/h4H,2-3H2,1H3,(H,10,11,12,15)
InChIKeyQGAJFAJOTCMTBH-UHFFFAOYSA-N
XLogP0.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one with MolForge

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Related Compounds

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4-propan-2-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
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5-iodo-3,4-dihydro-1H-1,8-naphthyridin-2-one
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1-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
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6-methyl-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 20752822
4-[4-[4-(4-chlorophenyl)piperidine-4-carbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038057
3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
CID 89161257
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 146690758) is 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is Cn1nc2c3c(ncnc31)NC(=O)CC2.
What is the InChIKey of 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is QGAJFAJOTCMTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c1-14-9-7-5(13-14)2-3-6(15)12-8(7)10-4-11-9/h4H,2-3H2,1H3,(H,10,11,12,15).
What are the key properties of 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 203.20 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 146690758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).