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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile

C42H38FN9O — CID 166478489

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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccn(-c4ccccc4)n2)n3C2C3CNC2C3)C1
InChIInChI=1S/C42H38FN9O/c1-49(2)28-22-50(23-28)42-38-40(52(39-26-19-34(39)45-21-26)41(47-38)33-14-16-51(48-33)27-11-4-3-5-12-27)32-18-25(10-8-15-44)35(36(43)37(32)46-42)31-20-29(53)17-24-9-6-7-13-30(24)31/h3-7,9,11-14,16-18,20,26,28,34,39,45,53H,8,10,19,21-23H2,1-2H3
InChIKeyTXKWHLXJDPKVJE-UHFFFAOYSA-N
MW703.83 g/mol
LogP6.84
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-phenylpyrazol-3-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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 166478489) has the molecular formula C42H38FN9O and a molecular weight of 703.83 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-phenylpyrazol-3-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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID166478489
Molecular FormulaC42H38FN9O
Molecular Weight703.83 g/mol
Exact Mass703.32
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-(1-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccn(-c4ccccc4)n2)n3C2C3CNC2C3)C1
InChIInChI=1S/C42H38FN9O/c1-49(2)28-22-50(23-28)42-38-40(52(39-26-19-34(39)45-21-26)41(47-38)33-14-16-51(48-33)27-11-4-3-5-12-27)32-18-25(10-8-15-44)35(36(43)37(32)46-42)31-20-29(53)17-24-9-6-7-13-30(24)31/h3-7,9,11-14,16-18,20,26,28,34,39,45,53H,8,10,19,21-23H2,1-2H3
InChIKeyTXKWHLXJDPKVJE-UHFFFAOYSA-N
XLogP6.84
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 56.84
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-(1-phenylpyrazol-3-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-phenylpyrazol-3-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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 166478489) 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-phenylpyrazol-3-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-phenylpyrazol-3-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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(-c2ccn(-c4ccccc4)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-(1-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is TXKWHLXJDPKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38FN9O/c1-49(2)28-22-50(23-28)42-38-40(52(39-26-19-34(39)45-21-26)41(47-38)33-14-16-51(48-33)27-11-4-3-5-12-27)32-18-25(10-8-15-44)35(36(43)37(32)46-42)31-20-29(53)17-24-9-6-7-13-30(24)31/h3-7,9,11-14,16-18,20,26,28,34,39,45,53H,8,10,19,21-23H2,1-2H3.
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-phenylpyrazol-3-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-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 703.83 g/mol, XLogP of 6.84, 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-(1-phenylpyrazol-3-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166478489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).