8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C30H29N2O+ — CID 123677171

IUPAC8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(C5CCCC5)cc4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C30H29N2O/c1-19-8-15-25-26-16-9-20(2)31-30(26)33-29(25)28(19)27-17-14-24(18-32(27)3)23-12-10-22(11-13-23)21-6-4-5-7-21/h8-18,21H,4-7H2,1-3H3/q+1
InChIKeyJNQYPBFCQMRLLI-UHFFFAOYSA-N
MW433.58 g/mol
LogP7.41
Rot. Bonds3

About 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123677171) has the molecular formula C30H29N2O+ and a molecular weight of 433.58 g/mol. Its IUPAC name is 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123677171
Molecular FormulaC30H29N2O+
Molecular Weight433.58 g/mol
Exact Mass433.23
IUPAC Name8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(C5CCCC5)cc4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C30H29N2O/c1-19-8-15-25-26-16-9-20(2)31-30(26)33-29(25)28(19)27-17-14-24(18-32(27)3)23-12-10-22(11-13-23)21-6-4-5-7-21/h8-18,21H,4-7H2,1-3H3/q+1
InChIKeyJNQYPBFCQMRLLI-UHFFFAOYSA-N
XLogP7.41
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
8-[3-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123588042
8-[4-(4-cyclopentylphenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138333
2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158937165
2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 123241809
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 158108345
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123677171) is 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(C5CCCC5)cc4)c[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is JNQYPBFCQMRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O/c1-19-8-15-25-26-16-9-20(2)31-30(26)33-29(25)28(19)27-17-14-24(18-32(27)3)23-12-10-22(11-13-23)21-6-4-5-7-21/h8-18,21H,4-7H2,1-3H3/q+1.
What are the key properties of 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 433.58 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).