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

C38H39FN8O3 — CID 162198640

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CN2CCOCC2=O)n3C2C3CNC2C3)C1
InChIInChI=1S/C38H39FN8O3/c1-44(2)24-17-46(18-24)38-35-37(47(36-23-14-29(36)41-16-23)30(42-35)19-45-10-11-50-20-31(45)49)28-13-22(7-5-9-40)32(33(39)34(28)43-38)27-15-25(48)12-21-6-3-4-8-26(21)27/h3-4,6,8,12-13,15,23-24,29,36,41,48H,5,7,10-11,14,16-20H2,1-2H3
InChIKeyZRHADWFDEMJSOE-UHFFFAOYSA-N
MW674.78 g/mol
LogP4.35
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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 162198640) has the molecular formula C38H39FN8O3 and a molecular weight of 674.78 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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID162198640
Molecular FormulaC38H39FN8O3
Molecular Weight674.78 g/mol
Exact Mass674.31
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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CN2CCOCC2=O)n3C2C3CNC2C3)C1
InChIInChI=1S/C38H39FN8O3/c1-44(2)24-17-46(18-24)38-35-37(47(36-23-14-29(36)41-16-23)30(42-35)19-45-10-11-50-20-31(45)49)28-13-22(7-5-9-40)32(33(39)34(28)43-38)27-15-25(48)12-21-6-3-4-8-26(21)27/h3-4,6,8,12-13,15,23-24,29,36,41,48H,5,7,10-11,14,16-20H2,1-2H3
InChIKeyZRHADWFDEMJSOE-UHFFFAOYSA-N
XLogP4.35
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 54.35
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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 162198640) 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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CN2CCOCC2=O)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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is ZRHADWFDEMJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O3/c1-44(2)24-17-46(18-24)38-35-37(47(36-23-14-29(36)41-16-23)30(42-35)19-45-10-11-50-20-31(45)49)28-13-22(7-5-9-40)32(33(39)34(28)43-38)27-15-25(48)12-21-6-3-4-8-26(21)27/h3-4,6,8,12-13,15,23-24,29,36,41,48H,5,7,10-11,14,16-20H2,1-2H3.
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-[(3-oxomorpholin-4-yl)methyl]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-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 674.78 g/mol, XLogP of 4.35, 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]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(3-oxomorpholin-4-yl)methyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 162198640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).