3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C39H37FN6O3 — CID 166791220

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1ncc(-c2cn(C3C4CNC3C4)c3c2c(OCC2CCCN2C)nc2c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc23)o1
InChIInChI=1S/C39H37FN6O3/c1-21-42-18-32(49-21)30-19-46(37-24-15-31(37)43-17-24)38-29-14-23(8-5-11-41)33(28-16-26(47)13-22-7-3-4-10-27(22)28)35(40)36(29)44-39(34(30)38)48-20-25-9-6-12-45(25)2/h3-4,7,10,13-14,16,18-19,24-25,31,37,43,47H,5-6,8-9,12,15,17,20H2,1-2H3
InChIKeyHGEJLWLSCZHIOV-UHFFFAOYSA-N
MW656.76 g/mol
LogP7.28
Rot. Bonds8

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 166791220) has the molecular formula C39H37FN6O3 and a molecular weight of 656.76 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID166791220
Molecular FormulaC39H37FN6O3
Molecular Weight656.76 g/mol
Exact Mass656.29
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1ncc(-c2cn(C3C4CNC3C4)c3c2c(OCC2CCCN2C)nc2c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc23)o1
InChIInChI=1S/C39H37FN6O3/c1-21-42-18-32(49-21)30-19-46(37-24-15-31(37)43-17-24)38-29-14-23(8-5-11-41)33(28-16-26(47)13-22-7-3-4-10-27(22)28)35(40)36(29)44-39(34(30)38)48-20-25-9-6-12-45(25)2/h3-4,7,10,13-14,16,18-19,24-25,31,37,43,47H,5-6,8-9,12,15,17,20H2,1-2H3
InChIKeyHGEJLWLSCZHIOV-UHFFFAOYSA-N
XLogP7.28
TPSA112.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Related Compounds

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-benzyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 166791285
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
CID 168742820
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-2-(1-ethylpyrazol-3-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
CID 166478530
4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
CID 159255344
[4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 174355424
3-[(1R,5S)-3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 167400022
1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158136870
4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878662
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
tert-butyl (2S,4S)-4-[7-(2-chloro-3-methylphenyl)-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 157179554
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
CID 158122791
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 166791220) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1ncc(-c2cn(C3C4CNC3C4)c3c2c(OCC2CCCN2C)nc2c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc23)o1.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is HGEJLWLSCZHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN6O3/c1-21-42-18-32(49-21)30-19-46(37-24-15-31(37)43-17-24)38-29-14-23(8-5-11-41)33(28-16-26(47)13-22-7-3-4-10-27(22)28)35(40)36(29)44-39(34(30)38)48-20-25-9-6-12-45(25)2/h3-4,7,10,13-14,16,18-19,24-25,31,37,43,47H,5-6,8-9,12,15,17,20H2,1-2H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 656.76 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(2-methyl-1,3-oxazol-5-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166791220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).