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

C38H38FN9O — CID 166478530

IUPAC3-[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
SMILESCCn1ccc(-c2nc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(CCC#N)cc4c3n2C2C3CNC2C3)n1
InChIInChI=1S/C38H38FN9O/c1-4-47-13-11-29(44-47)37-43-34-36(48(37)35-23-16-30(35)41-18-23)28-15-22(9-7-12-40)31(27-17-25(49)14-21-8-5-6-10-26(21)27)32(39)33(28)42-38(34)46-19-24(20-46)45(2)3/h5-6,8,10-11,13-15,17,23-24,30,35,41,49H,4,7,9,16,18-20H2,1-3H3
InChIKeyYKFRHAIIIZQYJG-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.87
Rot. Bonds8

About 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

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 (PubChem CID 166478530) has the molecular formula C38H38FN9O and a molecular weight of 655.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166478530
Molecular FormulaC38H38FN9O
Molecular Weight655.78 g/mol
Exact Mass655.32
IUPAC Name3-[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
SMILESCCn1ccc(-c2nc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(CCC#N)cc4c3n2C2C3CNC2C3)n1
InChIInChI=1S/C38H38FN9O/c1-4-47-13-11-29(44-47)37-43-34-36(48(37)35-23-16-30(35)41-18-23)28-15-22(9-7-12-40)31(27-17-25(49)14-21-8-5-6-10-26(21)27)32(39)33(28)42-38(34)46-19-24(20-46)45(2)3/h5-6,8,10-11,13-15,17,23-24,30,35,41,49H,4,7,9,16,18-20H2,1-3H3
InChIKeyYKFRHAIIIZQYJG-UHFFFAOYSA-N
XLogP5.87
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 166478486
7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
CID 166052202
3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 166478450
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)-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
4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,2'-morpholine]-8-yl]butanenitrile
CID 160888214
4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170094405
4-[6-chloro-4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961439
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175744424
4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
CID 162462937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ccc(-c2nc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(CCC#N)cc4c3n2C2C3CNC2C3)n1.
What is the InChIKey of 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?
The InChIKey is YKFRHAIIIZQYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN9O/c1-4-47-13-11-29(44-47)37-43-34-36(48(37)35-23-16-30(35)41-18-23)28-15-22(9-7-12-40)31(27-17-25(49)14-21-8-5-6-10-26(21)27)32(39)33(28)42-38(34)46-19-24(20-46)45(2)3/h5-6,8,10-11,13-15,17,23-24,30,35,41,49H,4,7,9,16,18-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 655.78 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).