9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

C17H15ClN6 — CID 137294023

IUPAC9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCCc1cc2c(cn1)C(c1ccncc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C17H15ClN6/c1-3-10-6-14-12(7-20-10)16(11-4-5-19-8-13(11)18)22-15-9(2)23-24-17(15)21-14/h4-8H,3H2,1-2H3,(H2,21,23,24)
InChIKeyBXODIGIILXASBX-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.95
Rot. Bonds2

About 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (PubChem CID 137294023) has the molecular formula C17H15ClN6 and a molecular weight of 338.80 g/mol. Its IUPAC name is 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.

Molecular Properties

Compound Name9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
PubChem CID137294023
Molecular FormulaC17H15ClN6
Molecular Weight338.80 g/mol
Exact Mass338.10
IUPAC Name9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCCc1cc2c(cn1)C(c1ccncc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C17H15ClN6/c1-3-10-6-14-12(7-20-10)16(11-4-5-19-8-13(11)18)22-15-9(2)23-24-17(15)21-14/h4-8H,3H2,1-2H3,(H2,21,23,24)
InChIKeyBXODIGIILXASBX-UHFFFAOYSA-N
XLogP3.95
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The IUPAC name of 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (CID 137294023) is 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.
What is the SMILES notation for 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The canonical SMILES for 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is CCc1cc2c(cn1)C(c1ccncc1Cl)=Nc1c(n[nH]c1C)N2.
What is the InChIKey of 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The InChIKey is BXODIGIILXASBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6/c1-3-10-6-14-12(7-20-10)16(11-4-5-19-8-13(11)18)22-15-9(2)23-24-17(15)21-14/h4-8H,3H2,1-2H3,(H2,21,23,24).
What are the key properties of 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene has a molecular weight of 338.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is sourced from PubChem (CID 137294023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).