3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile

C40H36FN9O — CID 166478444

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccc4[nH]ncc4c2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H36FN9O/c1-48(2)26-19-49(20-26)40-36-38(50(37-25-15-32(37)43-17-25)39(46-36)23-9-10-31-24(12-23)18-44-47-31)30-14-22(7-5-11-42)33(34(41)35(30)45-40)29-16-27(51)13-21-6-3-4-8-28(21)29/h3-4,6,8-10,12-14,16,18,25-26,32,37,43,51H,5,7,15,17,19-20H2,1-2H3,(H,44,47)
InChIKeyKGVXAZBLZOQWQG-UHFFFAOYSA-N
MW677.79 g/mol
LogP6.53
Rot. Bonds7

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 166478444) has the molecular formula C40H36FN9O and a molecular weight of 677.79 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID166478444
Molecular FormulaC40H36FN9O
Molecular Weight677.79 g/mol
Exact Mass677.30
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccc4[nH]ncc4c2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H36FN9O/c1-48(2)26-19-49(20-26)40-36-38(50(37-25-15-32(37)43-17-25)39(46-36)23-9-10-31-24(12-23)18-44-47-31)30-14-22(7-5-11-42)33(34(41)35(30)45-40)29-16-27(51)13-21-6-3-4-8-28(21)29/h3-4,6,8-10,12-14,16,18,25-26,32,37,43,51H,5,7,15,17,19-20H2,1-2H3,(H,44,47)
InChIKeyKGVXAZBLZOQWQG-UHFFFAOYSA-N
XLogP6.53
TPSA121.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile with MolForge

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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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 166478444) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccc4[nH]ncc4c2)n3C2C3CNC2C3)C1.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is KGVXAZBLZOQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN9O/c1-48(2)26-19-49(20-26)40-36-38(50(37-25-15-32(37)43-17-25)39(46-36)23-9-10-31-24(12-23)18-44-47-31)30-14-22(7-5-11-42)33(34(41)35(30)45-40)29-16-27(51)13-21-6-3-4-8-28(21)29/h3-4,6,8-10,12-14,16,18,25-26,32,37,43,51H,5,7,15,17,19-20H2,1-2H3,(H,44,47).
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 677.79 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 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)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-indazol-5-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166478444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).