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

C40H41FN10OS — CID 157213594

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2csc(N4CCNCC4)n2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H41FN10OS/c1-48(2)25-19-50(20-25)39-35-37(51(36-24-16-30(36)44-18-24)38(47-35)31-21-53-40(45-31)49-12-10-43-11-13-49)29-15-23(7-5-9-42)32(33(41)34(29)46-39)28-17-26(52)14-22-6-3-4-8-27(22)28/h3-4,6,8,14-15,17,21,24-25,30,36,43-44,52H,5,7,10-13,16,18-20H2,1-2H3
InChIKeyASDWEHAFOHVWSX-UHFFFAOYSA-N
MW728.90 g/mol
LogP5.52
Rot. Bonds8

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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 157213594) has the molecular formula C40H41FN10OS and a molecular weight of 728.90 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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID157213594
Molecular FormulaC40H41FN10OS
Molecular Weight728.90 g/mol
Exact Mass728.32
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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2csc(N4CCNCC4)n2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H41FN10OS/c1-48(2)25-19-50(20-25)39-35-37(51(36-24-16-30(36)44-18-24)38(47-35)31-21-53-40(45-31)49-12-10-43-11-13-49)29-15-23(7-5-9-42)32(33(41)34(29)46-39)28-17-26(52)14-22-6-3-4-8-27(22)28/h3-4,6,8,14-15,17,21,24-25,30,36,43-44,52H,5,7,10-13,16,18-20H2,1-2H3
InChIKeyASDWEHAFOHVWSX-UHFFFAOYSA-N
XLogP5.52
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 157213594) 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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2csc(N4CCNCC4)n2)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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is ASDWEHAFOHVWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN10OS/c1-48(2)25-19-50(20-25)39-35-37(51(36-24-16-30(36)44-18-24)38(47-35)31-21-53-40(45-31)49-12-10-43-11-13-49)29-15-23(7-5-9-42)32(33(41)34(29)46-39)28-17-26(52)14-22-6-3-4-8-27(22)28/h3-4,6,8,14-15,17,21,24-25,30,36,43-44,52H,5,7,10-13,16,18-20H2,1-2H3.
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-(2-piperazin-1-yl-1,3-thiazol-4-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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 728.90 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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-(2-piperazin-1-yl-1,3-thiazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 157213594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).