7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H18N6O — CID 135738631

IUPAC7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-5-14-19-16-13(10-18-21-16)17-20-15(22-23(14)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21)
InChIKeyGWGQYZRMKQHEFF-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.02
Rot. Bonds5

About 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135738631) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135738631
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C17H18N6O/c1-3-4-5-14-19-16-13(10-18-21-16)17-20-15(22-23(14)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21)
InChIKeyGWGQYZRMKQHEFF-UHFFFAOYSA-N
XLogP3.02
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135738631) is 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OC)cc3)nn12.
What is the InChIKey of 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GWGQYZRMKQHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-4-5-14-19-16-13(10-18-21-16)17-20-15(22-23(14)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21).
What are the key properties of 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 322.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).