3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

C39H42FN9O2 — CID 166478512

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cn4cccn4)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C39H42FN9O2/c1-45(2)25-20-47(21-25)39-36-38(49(37-23-16-30(37)41-18-23)31(43-36)10-11-32(51)46(3)4)29-15-24(19-48-13-7-12-42-48)33(34(40)35(29)44-39)28-17-26(50)14-22-8-5-6-9-27(22)28/h5-9,12-15,17,23,25,30,37,41,50H,10-11,16,18-21H2,1-4H3
InChIKeyXRZDUFYIFDLQNA-UHFFFAOYSA-N
MW687.82 g/mol
LogP4.80
Rot. Bonds9

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 166478512) has the molecular formula C39H42FN9O2 and a molecular weight of 687.82 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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.

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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
PubChem CID166478512
Molecular FormulaC39H42FN9O2
Molecular Weight687.82 g/mol
Exact Mass687.34
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cn4cccn4)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C39H42FN9O2/c1-45(2)25-20-47(21-25)39-36-38(49(37-23-16-30(37)41-18-23)31(43-36)10-11-32(51)46(3)4)29-15-24(19-48-13-7-12-42-48)33(34(40)35(29)44-39)28-17-26(50)14-22-8-5-6-9-27(22)28/h5-9,12-15,17,23,25,30,37,41,50H,10-11,16,18-21H2,1-4H3
InChIKeyXRZDUFYIFDLQNA-UHFFFAOYSA-N
XLogP4.80
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 54.80
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide 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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 166478512) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cn4cccn4)cc3c2n1C1C2CNC1C2.
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The InChIKey is XRZDUFYIFDLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN9O2/c1-45(2)25-20-47(21-25)39-36-38(49(37-23-16-30(37)41-18-23)31(43-36)10-11-32(51)46(3)4)29-15-24(19-48-13-7-12-42-48)33(34(40)35(29)44-39)28-17-26(50)14-22-8-5-6-9-27(22)28/h5-9,12-15,17,23,25,30,37,41,50H,10-11,16,18-21H2,1-4H3.
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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 687.82 g/mol, XLogP of 4.80, 9 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)-8-(pyrazol-1-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 166478512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).