3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C14H9ClN6 — CID 118736442

IUPAC3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cncc(Cl)c3)nnc12
InChIInChI=1S/C14H9ClN6/c1-8-13-19-20-14(9-4-10(15)6-17-5-9)21(13)12-7-16-3-2-11(12)18-8/h2-7H,1H3
InChIKeyOCWQKNBHGUKZDI-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.70
Rot. Bonds1

About 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118736442) has the molecular formula C14H9ClN6 and a molecular weight of 296.72 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118736442
Molecular FormulaC14H9ClN6
Molecular Weight296.72 g/mol
Exact Mass296.06
IUPAC Name3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2ccncc2n2c(-c3cncc(Cl)c3)nnc12
InChIInChI=1S/C14H9ClN6/c1-8-13-19-20-14(9-4-10(15)6-17-5-9)21(13)12-7-16-3-2-11(12)18-8/h2-7H,1H3
InChIKeyOCWQKNBHGUKZDI-UHFFFAOYSA-N
XLogP2.70
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118736442) is 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2ccncc2n2c(-c3cncc(Cl)c3)nnc12.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is OCWQKNBHGUKZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6/c1-8-13-19-20-14(9-4-10(15)6-17-5-9)21(13)12-7-16-3-2-11(12)18-8/h2-7H,1H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 296.72 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118736442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).