sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate

C52H53N4NaO3 — CID 161450553

IUPACsodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Cc1ccc2c(n1)oc1c(-c3cc(C4CC5CCC4C5)ccn3)cccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CC5CCC4C5)ccn3)cccc12.[Na+]
InChIInChI=1S/2C24H22N2O.C4H9O.Na/c2*1-14-5-8-19-18-3-2-4-20(23(18)27-24(19)26-14)22-13-17(9-10-25-22)21-12-15-6-7-16(21)11-15;1-4(2,3)5;/h2*2-5,8-10,13,15-16,21H,6-7,11-12H2,1H3;1-3H3;/q;;-1;+1/i1D3,21D;;;
InChIKeyWALZKVPPXRJYBM-NHIJESHLSA-N
MW809.04 g/mol
LogP9.66
Rot. Bonds5

About sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate

sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate (PubChem CID 161450553) has the molecular formula C52H53N4NaO3 and a molecular weight of 809.04 g/mol. Its IUPAC name is sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate
PubChem CID161450553
Molecular FormulaC52H53N4NaO3
Molecular Weight809.04 g/mol
Exact Mass808.43
IUPAC Namesodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Cc1ccc2c(n1)oc1c(-c3cc(C4CC5CCC4C5)ccn3)cccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CC5CCC4C5)ccn3)cccc12.[Na+]
InChIInChI=1S/2C24H22N2O.C4H9O.Na/c2*1-14-5-8-19-18-3-2-4-20(23(18)27-24(19)26-14)22-13-17(9-10-25-22)21-12-15-6-7-16(21)11-15;1-4(2,3)5;/h2*2-5,8-10,13,15-16,21H,6-7,11-12H2,1H3;1-3H3;/q;;-1;+1/i1D3,21D;;;
InChIKeyWALZKVPPXRJYBM-NHIJESHLSA-N
XLogP9.66
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.04
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate 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

2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
2-methyl-8-[4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779070
8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171436078
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
2-cyclopentyl-8-(4-methyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 140791495
8-[4-(3-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121582
8-(4-benzyl-2-pyridinyl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 162707390
8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 160933977
8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121594
2-tert-butyl-8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155611964
8-[4-quinolin-5-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 176779455
2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778917

Frequently Asked Questions

What is the IUPAC name of sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate?
The IUPAC name of sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate (CID 161450553) is sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate.
What is the SMILES notation for sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate?
The canonical SMILES for sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate is CC(C)(C)[O-].Cc1ccc2c(n1)oc1c(-c3cc(C4CC5CCC4C5)ccn3)cccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CC5CCC4C5)ccn3)cccc12.[Na+].
What is the InChIKey of sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate?
The InChIKey is WALZKVPPXRJYBM-NHIJESHLSA-N. The full InChI is InChI=1S/2C24H22N2O.C4H9O.Na/c2*1-14-5-8-19-18-3-2-4-20(23(18)27-24(19)26-14)22-13-17(9-10-25-22)21-12-15-6-7-16(21)11-15;1-4(2,3)5;/h2*2-5,8-10,13,15-16,21H,6-7,11-12H2,1H3;1-3H3;/q;;-1;+1/i1D3,21D;;;.
What are the key properties of sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate?
sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate has a molecular weight of 809.04 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-[4-(2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-methylpropan-2-olate is sourced from PubChem (CID 161450553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).