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

C18H21N5 — CID 12671195

IUPAC3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCN1CCc2c(C)nc3nc(-c4ccccc4)nn3c21
InChIInChI=1S/C18H21N5/c1-3-4-11-22-12-10-15-13(2)19-18-20-16(21-23(18)17(15)22)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyUPAPQTHIYXNKAE-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.26
Rot. Bonds4

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

3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671195) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671195
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCN1CCc2c(C)nc3nc(-c4ccccc4)nn3c21
InChIInChI=1S/C18H21N5/c1-3-4-11-22-12-10-15-13(2)19-18-20-16(21-23(18)17(15)22)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyUPAPQTHIYXNKAE-UHFFFAOYSA-N
XLogP3.26
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671195) is 3-butyl-7-methyl-11-phenyl-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-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCCCN1CCc2c(C)nc3nc(-c4ccccc4)nn3c21.
What is the InChIKey of 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is UPAPQTHIYXNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-3-4-11-22-12-10-15-13(2)19-18-20-16(21-23(18)17(15)22)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 307.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-11-phenyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).