2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C21H21N2O+ — CID 140906415

IUPAC2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]c1ccc2c(n1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H21N2O/c1-13(2)15-8-10-18(23(4)12-15)19-14(3)7-9-16-17-6-5-11-22-21(17)24-20(16)19/h5-13H,1-4H3/q+1/i11D
InChIKeyHSTJHQQZFQVMSM-WORMITQPSA-N
MW318.42 g/mol
LogP4.90
Rot. Bonds2

About 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140906415) has the molecular formula C21H21N2O+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID140906415
Molecular FormulaC21H21N2O+
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]c1ccc2c(n1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H21N2O/c1-13(2)15-8-10-18(23(4)12-15)19-14(3)7-9-16-17-6-5-11-22-21(17)24-20(16)19/h5-13H,1-4H3/q+1/i11D
InChIKeyHSTJHQQZFQVMSM-WORMITQPSA-N
XLogP4.90
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158446157
7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 157199641
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464296
2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464295
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158083109
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
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
5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;5,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 159817067
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 159639105

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 140906415) is 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is [2H]c1ccc2c(n1)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12.
What is the InChIKey of 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HSTJHQQZFQVMSM-WORMITQPSA-N. The full InChI is InChI=1S/C21H21N2O/c1-13(2)15-8-10-18(23(4)12-15)19-14(3)7-9-16-17-6-5-11-22-21(17)24-20(16)19/h5-13H,1-4H3/q+1/i11D.
What are the key properties of 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 318.42 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140906415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).