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

C42H40FN5O2 — CID 166791285

IUPAC3-[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
SMILESCN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(Cc1ccccc1)n2C1C2CNC1C2
InChIInChI=1S/C42H40FN5O2/c1-47-16-8-13-29(47)24-50-42-35-21-30(17-25-9-3-2-4-10-25)48(40-28-20-36(40)45-23-28)41(35)34-19-27(12-7-15-44)37(38(43)39(34)46-42)33-22-31(49)18-26-11-5-6-14-32(26)33/h2-6,9-11,14,18-19,21-22,28-29,36,40,45,49H,7-8,12-13,16-17,20,23-24H2,1H3
InChIKeySSAUYHPPHCBTTB-UHFFFAOYSA-N
MW665.81 g/mol
LogP7.91
Rot. Bonds9

About 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

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 (PubChem CID 166791285) has the molecular formula C42H40FN5O2 and a molecular weight of 665.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166791285
Molecular FormulaC42H40FN5O2
Molecular Weight665.81 g/mol
Exact Mass665.32
IUPAC Name3-[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
SMILESCN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(Cc1ccccc1)n2C1C2CNC1C2
InChIInChI=1S/C42H40FN5O2/c1-47-16-8-13-29(47)24-50-42-35-21-30(17-25-9-3-2-4-10-25)48(40-28-20-36(40)45-23-28)41(35)34-19-27(12-7-15-44)37(38(43)39(34)46-42)33-22-31(49)18-26-11-5-6-14-32(26)33/h2-6,9-11,14,18-19,21-22,28-29,36,40,45,49H,7-8,12-13,16-17,20,23-24H2,1H3
InChIKeySSAUYHPPHCBTTB-UHFFFAOYSA-N
XLogP7.91
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(2R,4R)-1-azatricyclo[2.1.0.02,5]pentan-3-yl]-4-ethoxy-2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 170083127
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
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-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
[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-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 171404660
3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one
CID 167497743
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
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
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)-2-benzyl-6-fluoro-7-(3-hydroxynaphthalen-1-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)-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(Cc1ccccc1)n2C1C2CNC1C2.
What is the InChIKey of 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?
The InChIKey is SSAUYHPPHCBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN5O2/c1-47-16-8-13-29(47)24-50-42-35-21-30(17-25-9-3-2-4-10-25)48(40-28-20-36(40)45-23-28)41(35)34-19-27(12-7-15-44)37(38(43)39(34)46-42)33-22-31(49)18-26-11-5-6-14-32(26)33/h2-6,9-11,14,18-19,21-22,28-29,36,40,45,49H,7-8,12-13,16-17,20,23-24H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 665.81 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166791285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).