2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one

C16H13N5O — CID 118262515

IUPAC2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one
SMILESCn1c2ccncc2c2ccc(Nc3cc(=O)cc[nH]3)nc21
InChIInChI=1S/C16H13N5O/c1-21-13-5-6-17-9-12(13)11-2-3-14(20-16(11)21)19-15-8-10(22)4-7-18-15/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyZBXUESSZBOCPKD-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.55
Rot. Bonds2

About 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one

2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one (PubChem CID 118262515) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one
PubChem CID118262515
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one
SMILESCn1c2ccncc2c2ccc(Nc3cc(=O)cc[nH]3)nc21
InChIInChI=1S/C16H13N5O/c1-21-13-5-6-17-9-12(13)11-2-3-14(20-16(11)21)19-15-8-10(22)4-7-18-15/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyZBXUESSZBOCPKD-UHFFFAOYSA-N
XLogP2.55
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one?
The IUPAC name of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one (CID 118262515) is 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one.
What is the SMILES notation for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one?
The canonical SMILES for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one is Cn1c2ccncc2c2ccc(Nc3cc(=O)cc[nH]3)nc21.
What is the InChIKey of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one?
The InChIKey is ZBXUESSZBOCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-21-13-5-6-17-9-12(13)11-2-3-14(20-16(11)21)19-15-8-10(22)4-7-18-15/h2-9H,1H3,(H2,18,19,20,22).
What are the key properties of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one?
2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one has a molecular weight of 291.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-1H-pyridin-4-one is sourced from PubChem (CID 118262515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).