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

C43H43FN8O2 — CID 158283676

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

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 158283676) has the molecular formula C43H43FN8O2 and a molecular weight of 722.87 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
• PubChem CID: 158283676
• Molecular Formula: C43H43FN8O2
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.35
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cc4ccccc4C#N)cc3c2n1C1C2CNC1C2
• InChI: InChI=1S/C43H43FN8O2/c1-49(2)29-22-51(23-29)43-40-42(52(41-28-18-34(41)46-21-28)35(47-40)13-14-36(54)50(3)4)33-17-27(15-24-9-5-6-11-26(24)20-45)37(38(44)39(33)48-43)32-19-30(53)16-25-10-7-8-12-31(25)32/h5-12,16-17,19,28-29,34,41,46,53H,13-15,18,21-23H2,1-4H3
• InChIKey: GKMWNLKODNINNX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 113.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 158283676) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)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)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)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(Cc4ccccc4C#N)cc3c2n1C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The InChIKey is GKMWNLKODNINNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN8O2/c1-49(2)29-22-51(23-29)43-40-42(52(41-28-18-34(41)46-21-28)35(47-40)13-14-36(54)50(3)4)33-17-27(15-24-9-5-6-11-26(24)20-45)37(38(44)39(33)48-43)32-19-30(53)16-25-10-7-8-12-31(25)32/h5-12,16-17,19,28-29,34,41,46,53H,13-15,18,21-23H2,1-4H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 722.87 g/mol, XLogP of 6.02, 9 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)-8-[(2-cyanophenyl)methyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 158283676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).