3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile

C36H29FN8O — CID 166478501

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCCc1nc2c(-c3ccn4ncnc4c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C36H29FN8O/c1-2-28-42-34-32(21-9-11-44-29(15-21)40-18-41-44)43-33-26(36(34)45(28)35-22-14-27(35)39-17-22)13-20(7-5-10-38)30(31(33)37)25-16-23(46)12-19-6-3-4-8-24(19)25/h3-4,6,8-9,11-13,15-16,18,22,27,35,39,46H,2,5,7,14,17H2,1H3
InChIKeyHPQNFHVIJDAVPH-UHFFFAOYSA-N
MW608.68 g/mol
LogP6.51
Rot. Bonds6

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 166478501) has the molecular formula C36H29FN8O and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID166478501
Molecular FormulaC36H29FN8O
Molecular Weight608.68 g/mol
Exact Mass608.24
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCCc1nc2c(-c3ccn4ncnc4c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C36H29FN8O/c1-2-28-42-34-32(21-9-11-44-29(15-21)40-18-41-44)43-33-26(36(34)45(28)35-22-14-27(35)39-17-22)13-20(7-5-10-38)30(31(33)37)25-16-23(46)12-19-6-3-4-8-24(19)25/h3-4,6,8-9,11-13,15-16,18,22,27,35,39,46H,2,5,7,14,17H2,1H3
InChIKeyHPQNFHVIJDAVPH-UHFFFAOYSA-N
XLogP6.51
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-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)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 166478501) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-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)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is CCc1nc2c(-c3ccn4ncnc4c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is HPQNFHVIJDAVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN8O/c1-2-28-42-34-32(21-9-11-44-29(15-21)40-18-41-44)43-33-26(36(34)45(28)35-22-14-27(35)39-17-22)13-20(7-5-10-38)30(31(33)37)25-16-23(46)12-19-6-3-4-8-24(19)25/h3-4,6,8-9,11-13,15-16,18,22,27,35,39,46H,2,5,7,14,17H2,1H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 608.68 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 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)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166478501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).