7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C13H13N3 — CID 177470797

IUPAC7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCC(C)c1nc2cccnc2n2cccc12
InChIInChI=1S/C13H13N3/c1-9(2)12-11-6-4-8-16(11)13-10(15-12)5-3-7-14-13/h3-9H,1-2H3
InChIKeyBUFWBJNUKIYITJ-UHFFFAOYSA-N
MW211.27 g/mol
LogP3.01
Rot. Bonds1

About 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 177470797) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID177470797
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCC(C)c1nc2cccnc2n2cccc12
InChIInChI=1S/C13H13N3/c1-9(2)12-11-6-4-8-16(11)13-10(15-12)5-3-7-14-13/h3-9H,1-2H3
InChIKeyBUFWBJNUKIYITJ-UHFFFAOYSA-N
XLogP3.01
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-pyrrolidin-1-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 19978082
7-(4-methylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 19978038
8-methyl-4-propan-2-ylpyrrolo[1,2-a]quinoxaline
CID 177493364
7-fluoro-4-propan-2-ylpyrrolo[1,2-a]quinoxaline
CID 177405895
7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10853821
10-methoxy-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 101467836
3-ethyl-1-propan-2-ylimidazo[1,5-a]pyridine
CID 171543739
6-methylsulfanylpyrrolo[1,2-a][1,8]naphthyridine
CID 58517811
4-(1-methoxyethyl)pyrrolo[1,2-a]quinoxaline
CID 15507276
N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide
CID 19978053
3-phenyl-2-propan-2-ylpyrido[2,3-b]pyrazine
CID 59195149
8-[1-(dimethylamino)propan-2-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110186880

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 177470797) is 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CC(C)c1nc2cccnc2n2cccc12.
What is the InChIKey of 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is BUFWBJNUKIYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9(2)12-11-6-4-8-16(11)13-10(15-12)5-3-7-14-13/h3-9H,1-2H3.
What are the key properties of 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 211.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 177470797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).