6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione

C14H15N3O2 — CID 146161889

IUPAC6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione
SMILESCCCCN1C(=O)Cc2c1nc1ccccn1c2=O
InChIInChI=1S/C14H15N3O2/c1-2-3-7-17-12(18)9-10-13(17)15-11-6-4-5-8-16(11)14(10)19/h4-6,8H,2-3,7,9H2,1H3
InChIKeyFXAUESAPTDXMKJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.38
Rot. Bonds3

About 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione

6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione (PubChem CID 146161889) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione.

Molecular Properties

Compound Name6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione
PubChem CID146161889
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione
SMILESCCCCN1C(=O)Cc2c1nc1ccccn1c2=O
InChIInChI=1S/C14H15N3O2/c1-2-3-7-17-12(18)9-10-13(17)15-11-6-4-5-8-16(11)14(10)19/h4-6,8H,2-3,7,9H2,1H3
InChIKeyFXAUESAPTDXMKJ-UHFFFAOYSA-N
XLogP1.38
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione with MolForge

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Related Compounds

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CID 135419040
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3-Ethylpyrido[1,2-a]pyrimidin-4-one
CID 12354409
3-Propan-2-ylpyrido[1,2-a]pyrimidin-4-one
CID 89382070
3-Ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 90290534
2-(4-Oxopyrido[1,2-a]pyrimidin-3-yl)acetamide
CID 139979750
Ethane;3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 143696548
8-Ethenyl-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 145092557
5,7,12-Trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142825
N-methyl-N-(4-oxopyrido[1,2-a]pyrimidin-2-yl)propanamide
CID 15152291
N-ethyl-N-(4-oxopyrido[1,2-a]pyrimidin-2-yl)propanamide
CID 15152292
N-methyl-N-(4-oxopyrido[1,2-a]pyrimidin-2-yl)butanamide
CID 15152293

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione?
The IUPAC name of 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione (CID 146161889) is 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione.
What is the SMILES notation for 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione?
The canonical SMILES for 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione is CCCCN1C(=O)Cc2c1nc1ccccn1c2=O.
What is the InChIKey of 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione?
The InChIKey is FXAUESAPTDXMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-3-7-17-12(18)9-10-13(17)15-11-6-4-5-8-16(11)14(10)19/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione?
6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione has a molecular weight of 257.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-2,5-dione is sourced from PubChem (CID 146161889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).