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

C40H39FN8O — CID 166478461

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCCc1nc2c(-c3ccnc(N4CCN(C)CC4)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C40H39FN8O/c1-3-32-45-38-36(25-10-12-43-33(20-25)48-15-13-47(2)14-16-48)46-37-30(40(38)49(32)39-26-19-31(39)44-22-26)18-24(8-6-11-42)34(35(37)41)29-21-27(50)17-23-7-4-5-9-28(23)29/h4-5,7,9-10,12,17-18,20-21,26,31,39,44,50H,3,6,8,13-16,19,22H2,1-2H3
InChIKeyJKANQUCSVANINI-UHFFFAOYSA-N
MW666.81 g/mol
LogP6.61
Rot. Bonds7

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile (PubChem CID 166478461) has the molecular formula C40H39FN8O and a molecular weight of 666.81 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
PubChem CID166478461
Molecular FormulaC40H39FN8O
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile
SMILESCCc1nc2c(-c3ccnc(N4CCN(C)CC4)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C40H39FN8O/c1-3-32-45-38-36(25-10-12-43-33(20-25)48-15-13-47(2)14-16-48)46-37-30(40(38)49(32)39-26-19-31(39)44-22-26)18-24(8-6-11-42)34(35(37)41)29-21-27(50)17-23-7-4-5-9-28(23)29/h4-5,7,9-10,12,17-18,20-21,26,31,39,44,50H,3,6,8,13-16,19,22H2,1-2H3
InChIKeyJKANQUCSVANINI-UHFFFAOYSA-N
XLogP6.61
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 56.61
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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile (CID 166478461) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile is CCc1nc2c(-c3ccnc(N4CCN(C)CC4)c3)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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile?
The InChIKey is JKANQUCSVANINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN8O/c1-3-32-45-38-36(25-10-12-43-33(20-25)48-15-13-47(2)14-16-48)46-37-30(40(38)49(32)39-26-19-31(39)44-22-26)18-24(8-6-11-42)34(35(37)41)29-21-27(50)17-23-7-4-5-9-28(23)29/h4-5,7,9-10,12,17-18,20-21,26,31,39,44,50H,3,6,8,13-16,19,22H2,1-2H3.
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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile has a molecular weight of 666.81 g/mol, XLogP of 6.61, 7 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]imidazo[4,5-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166478461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).