3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C13H19N5 — CID 12671196

IUPAC3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCN1c2c(c(C)nc3ncnn23)CC1C
InChIInChI=1S/C13H19N5/c1-4-5-6-17-9(2)7-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3
InChIKeyAMKLEHBZSNRGDD-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.98
Rot. Bonds3

About 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671196) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671196
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCN1c2c(c(C)nc3ncnn23)CC1C
InChIInChI=1S/C13H19N5/c1-4-5-6-17-9(2)7-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3
InChIKeyAMKLEHBZSNRGDD-UHFFFAOYSA-N
XLogP1.98
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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5,12-Dicyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
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CID 91799414
12-Cyclopentyl-5,10-diethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
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5-Butyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
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5-Cyclobutyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671196) is 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCCCN1c2c(c(C)nc3ncnn23)CC1C.
What is the InChIKey of 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is AMKLEHBZSNRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-4-5-6-17-9(2)7-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 245.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).