2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile

C28H26N4O — CID 143915950

IUPAC2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile
SMILESCC(C)(C#N)Cc1ccc(CCC2ONc3cnc4ccc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C28H26N4O/c1-28(2,18-29)15-20-7-5-19(6-8-20)9-12-26-27-23-14-21(22-4-3-13-30-16-22)10-11-24(23)31-17-25(27)32-33-26/h3-8,10-11,13-14,16-17,26,32H,9,12,15H2,1-2H3
InChIKeyUSHLDZUVMJZMHH-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.42
Rot. Bonds6

About 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile

2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile (PubChem CID 143915950) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile
PubChem CID143915950
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile
SMILESCC(C)(C#N)Cc1ccc(CCC2ONc3cnc4ccc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C28H26N4O/c1-28(2,18-29)15-20-7-5-19(6-8-20)9-12-26-27-23-14-21(22-4-3-13-30-16-22)10-11-24(23)31-17-25(27)32-33-26/h3-8,10-11,13-14,16-17,26,32H,9,12,15H2,1-2H3
InChIKeyUSHLDZUVMJZMHH-UHFFFAOYSA-N
XLogP6.42
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile
CID 58412507
2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]benzonitrile
CID 3235560
3-[4-(4-but-3-enylphenyl)phenyl]pyridine
CID 142377075
[(9R)-2-(2-cyano-2-methylpropoxy)-7-pyridin-3-yl-9H-xanthen-9-yl]methyl carbamimidate
CID 143958016
4-(2-ethylbutoxy)-6-pyridin-3-ylquinoline-3-carboxamide
CID 155554099
4-(2-ethylbutylamino)-6-pyridin-3-ylquinoline-3-carboxamide
CID 155552713
2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
CID 116927691
1-(3-chloro-4-piperazin-1-ylphenyl)-3-methyl-8-pyridin-3-yl-2H-imidazo[4,5-c]quinoline
CID 141195639
methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
CID 162526568
3-[(4-methoxyphenyl)methyl]-1-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one
CID 155551609
3-(3-propylphenyl)pyridine
CID 69055272

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile (CID 143915950) is 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile is CC(C)(C#N)Cc1ccc(CCC2ONc3cnc4ccc(-c5cccnc5)cc4c32)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile?
The InChIKey is USHLDZUVMJZMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-28(2,18-29)15-20-7-5-19(6-8-20)9-12-26-27-23-14-21(22-4-3-13-30-16-22)10-11-24(23)31-17-25(27)32-33-26/h3-8,10-11,13-14,16-17,26,32H,9,12,15H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile?
2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile has a molecular weight of 434.54 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile is sourced from PubChem (CID 143915950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).