16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C19H15N5 — CID 743357

IUPAC16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C19H15N5/c1-12-21-9-10-23(12)19-14-6-4-5-13(14)15(11-20)18-22-16-7-2-3-8-17(16)24(18)19/h2-3,7-10H,4-6H2,1H3
InChIKeyGCADTYLJGLGURF-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.34
Rot. Bonds1

About 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 743357) has the molecular formula C19H15N5 and a molecular weight of 313.36 g/mol. Its IUPAC name is 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID743357
Molecular FormulaC19H15N5
Molecular Weight313.36 g/mol
Exact Mass313.13
IUPAC Name16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIInChI=1S/C19H15N5/c1-12-21-9-10-23(12)19-14-6-4-5-13(14)15(11-20)18-22-16-7-2-3-8-17(16)24(18)19/h2-3,7-10H,4-6H2,1H3
InChIKeyGCADTYLJGLGURF-UHFFFAOYSA-N
XLogP3.34
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 743357) is 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2.
What is the InChIKey of 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is GCADTYLJGLGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5/c1-12-21-9-10-23(12)19-14-6-4-5-13(14)15(11-20)18-22-16-7-2-3-8-17(16)24(18)19/h2-3,7-10H,4-6H2,1H3.
What are the key properties of 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-methylimidazol-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 743357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).