8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

C28H27N2O+ — CID 140827619

IUPAC8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cc(CC2CCCC2)cc[n+]1C
InChIInChI=1S/C28H27N2O/c1-18-11-12-23-26-22-10-6-5-9-21(22)17-29-28(26)31-27(23)25(18)24-16-20(13-14-30(24)2)15-19-7-3-4-8-19/h5-6,9-14,16-17,19H,3-4,7-8,15H2,1-2H3/q+1
InChIKeyBXRHOZYJHWJSGT-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.67
Rot. Bonds3

About 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 140827619) has the molecular formula C28H27N2O+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
PubChem CID140827619
Molecular FormulaC28H27N2O+
Molecular Weight407.54 g/mol
Exact Mass407.21
IUPAC Name8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cc(CC2CCCC2)cc[n+]1C
InChIInChI=1S/C28H27N2O/c1-18-11-12-23-26-22-10-6-5-9-21(22)17-29-28(26)31-27(23)25(18)24-16-20(13-14-30(24)2)15-19-7-3-4-8-19/h5-6,9-14,16-17,19H,3-4,7-8,15H2,1-2H3/q+1
InChIKeyBXRHOZYJHWJSGT-UHFFFAOYSA-N
XLogP6.67
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140828108
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 160602949
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140828053
4-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline
CID 158928230
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140827762
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822614

Frequently Asked Questions

What is the IUPAC name of 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (CID 140827619) is 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1cc(CC2CCCC2)cc[n+]1C.
What is the InChIKey of 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is BXRHOZYJHWJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O/c1-18-11-12-23-26-22-10-6-5-9-21(22)17-29-28(26)31-27(23)25(18)24-16-20(13-14-30(24)2)15-19-7-3-4-8-19/h5-6,9-14,16-17,19H,3-4,7-8,15H2,1-2H3/q+1.
What are the key properties of 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 407.54 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 140827619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).