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

C40H42FN11O — CID 166478509

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2cn(C4CCNCC4)nn2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H42FN11O/c1-49(2)26-19-50(20-26)40-36-38(52(37-24-16-31(37)44-18-24)39(46-36)32-21-51(48-47-32)25-9-12-43-13-10-25)30-15-23(7-5-11-42)33(34(41)35(30)45-40)29-17-27(53)14-22-6-3-4-8-28(22)29/h3-4,6,8,14-15,17,21,24-26,31,37,43-44,53H,5,7,9-10,12-13,16,18-20H2,1-2H3
InChIKeyLIAVRZDRVMVTBH-UHFFFAOYSA-N
MW711.85 g/mol
LogP5.17
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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 166478509) has the molecular formula C40H42FN11O and a molecular weight of 711.85 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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID166478509
Molecular FormulaC40H42FN11O
Molecular Weight711.85 g/mol
Exact Mass711.36
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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2cn(C4CCNCC4)nn2)n3C2C3CNC2C3)C1
InChIInChI=1S/C40H42FN11O/c1-49(2)26-19-50(20-26)40-36-38(52(37-24-16-31(37)44-18-24)39(46-36)32-21-51(48-47-32)25-9-12-43-13-10-25)30-15-23(7-5-11-42)33(34(41)35(30)45-40)29-17-27(53)14-22-6-3-4-8-28(22)29/h3-4,6,8,14-15,17,21,24-26,31,37,43-44,53H,5,7,9-10,12-13,16,18-20H2,1-2H3
InChIKeyLIAVRZDRVMVTBH-UHFFFAOYSA-N
XLogP5.17
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 55.17
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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 166478509) 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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2cn(C4CCNCC4)nn2)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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is LIAVRZDRVMVTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN11O/c1-49(2)26-19-50(20-26)40-36-38(52(37-24-16-31(37)44-18-24)39(46-36)32-21-51(48-47-32)25-9-12-43-13-10-25)30-15-23(7-5-11-42)33(34(41)35(30)45-40)29-17-27(53)14-22-6-3-4-8-28(22)29/h3-4,6,8,14-15,17,21,24-26,31,37,43-44,53H,5,7,9-10,12-13,16,18-20H2,1-2H3.
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-(1-piperidin-4-yltriazol-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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 711.85 g/mol, XLogP of 5.17, 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-(1-piperidin-4-yltriazol-4-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166478509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).