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

C18H18N6O — CID 118736444

IUPAC3-(5-butoxy-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccncc4n23)c1
InChIInChI=1S/C18H18N6O/c1-3-4-7-25-14-8-13(9-20-10-14)18-23-22-17-12(2)21-15-5-6-19-11-16(15)24(17)18/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyIDPOAJGPSIINOF-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.22
Rot. Bonds5

About 3-(5-butoxy-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-butoxy-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 118736444) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(5-butoxy-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-butoxy-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 CID118736444
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name3-(5-butoxy-3-pyridinyl)-7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccncc4n23)c1
InChIInChI=1S/C18H18N6O/c1-3-4-7-25-14-8-13(9-20-10-14)18-23-22-17-12(2)21-15-5-6-19-11-16(15)24(17)18/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyIDPOAJGPSIINOF-UHFFFAOYSA-N
XLogP3.22
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-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-butoxy-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 118736444) is 3-(5-butoxy-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-butoxy-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-butoxy-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 CCCCOc1cncc(-c2nnc3c(C)nc4ccncc4n23)c1.
What is the InChIKey of 3-(5-butoxy-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 IDPOAJGPSIINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-3-4-7-25-14-8-13(9-20-10-14)18-23-22-17-12(2)21-15-5-6-19-11-16(15)24(17)18/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 3-(5-butoxy-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-butoxy-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 334.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-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 118736444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).