11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

C14H14N6O — CID 10493146

IUPAC11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESCCCCn1cc2c(ncn3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C14H14N6O/c1-2-3-6-19-8-10-12(17-19)15-9-20-14(10)16-13(18-20)11-5-4-7-21-11/h4-5,7-9H,2-3,6H2,1H3
InChIKeyXYSQEJMWZUTVIF-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.53
Rot. Bonds4

About 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (PubChem CID 10493146) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.

Molecular Properties

Compound Name11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
PubChem CID10493146
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESCCCCn1cc2c(ncn3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C14H14N6O/c1-2-3-6-19-8-10-12(17-19)15-9-20-14(10)16-13(18-20)11-5-4-7-21-11/h4-5,7-9H,2-3,6H2,1H3
InChIKeyXYSQEJMWZUTVIF-UHFFFAOYSA-N
XLogP2.53
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The IUPAC name of 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (CID 10493146) is 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.
What is the SMILES notation for 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The canonical SMILES for 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is CCCCn1cc2c(ncn3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The InChIKey is XYSQEJMWZUTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c1-2-3-6-19-8-10-12(17-19)15-9-20-14(10)16-13(18-20)11-5-4-7-21-11/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene has a molecular weight of 282.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is sourced from PubChem (CID 10493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).