2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol

C26H31N3O — CID 66961853

IUPAC2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol
SMILESCC(C)(C)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C26H31N3O/c1-25(2,3)21-12-10-20(11-13-21)24(29-16-4-5-17-29)26(30,22-8-6-14-27-18-22)23-9-7-15-28-19-23/h6-15,18-19,24,30H,4-5,16-17H2,1-3H3
InChIKeyOJEYCGPACYZBMW-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.85
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol

2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol (PubChem CID 66961853) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol
PubChem CID66961853
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol
SMILESCC(C)(C)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C26H31N3O/c1-25(2,3)21-12-10-20(11-13-21)24(29-16-4-5-17-29)26(30,22-8-6-14-27-18-22)23-9-7-15-28-19-23/h6-15,18-19,24,30H,4-5,16-17H2,1-3H3
InChIKeyOJEYCGPACYZBMW-UHFFFAOYSA-N
XLogP4.85
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxy-2,2-dipyridin-3-yl-1-pyrrolidin-1-ylethyl)-N,N-dimethylbenzamide
CID 66962391
1,1-dipyridin-3-yl-2-pyrrolidin-1-yl-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 66962964
2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol
CID 66962922
2-phenyl-1,1-dipyridin-3-yl-2-(triazol-1-yl)ethanol
CID 66962339
2-(3,3-difluoropiperidin-1-yl)-2-(3-methoxyphenyl)-1,1-dipyridin-3-ylethanol
CID 66962343
3-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-1,3-oxazolidin-2-one
CID 11696556
3-[(1S,2R)-2-pyridin-3-yl-1,2-dipyrrolidin-1-ylethyl]pyridine
CID 11163071
2-(4-tert-butylphenyl)-2-pyridin-3-ylacetic acid
CID 116824819
1,2-diphenyl-1-pyrrolidin-1-ylpropan-2-amine
CID 43829706
1-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]pyrimidin-2-one
CID 67959177
1-(4-tert-butylphenyl)-2-pyridin-3-ylpropan-2-ol
CID 13120935
N-ethyl-3-[1-(4-fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-2-oxoimidazolidine-1-carboxamide
CID 66961873

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol?
The IUPAC name of 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol (CID 66961853) is 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol is CC(C)(C)c1ccc(C(N2CCCC2)C(O)(c2cccnc2)c2cccnc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol?
The InChIKey is OJEYCGPACYZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-25(2,3)21-12-10-20(11-13-21)24(29-16-4-5-17-29)26(30,22-8-6-14-27-18-22)23-9-7-15-28-19-23/h6-15,18-19,24,30H,4-5,16-17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol?
2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol has a molecular weight of 401.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,1-dipyridin-3-yl-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 66961853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).