5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

C13H11N5 — CID 11514205

IUPAC5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESCc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C13H11N5/c1-9-12-6-18-13(14-7-16-18)10-4-2-3-5-11(10)17(12)8-15-9/h2-5,7-8H,6H2,1H3
InChIKeyKDUFISFQSHXSHF-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.80
Rot. Bonds

About 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (PubChem CID 11514205) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
PubChem CID11514205
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESCc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C13H11N5/c1-9-12-6-18-13(14-7-16-18)10-4-2-3-5-11(10)17(12)8-15-9/h2-5,7-8H,6H2,1H3
InChIKeyKDUFISFQSHXSHF-UHFFFAOYSA-N
XLogP1.80
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The IUPAC name of 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (CID 11514205) is 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The canonical SMILES for 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is Cc1ncn2c1Cn1ncnc1-c1ccccc1-2.
What is the InChIKey of 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The InChIKey is KDUFISFQSHXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c1-9-12-6-18-13(14-7-16-18)10-4-2-3-5-11(10)17(12)8-15-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene has a molecular weight of 237.27 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 11514205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).