tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C39H41ClFN7O3 — CID 158368824

IUPACtert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CCl)n3C2C3CC2N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C39H41ClFN7O3/c1-39(2,3)51-38(50)47-18-23-15-29(47)35(23)48-30(17-40)43-34-36(48)28-14-22(10-8-12-42)31(27-16-25(49)13-21-9-6-7-11-26(21)27)32(41)33(28)44-37(34)46-19-24(20-46)45(4)5/h6-7,9,11,13-14,16,23-24,29,35,49H,8,10,15,17-20H2,1-5H3
InChIKeyGUIXQIUKJGYZGD-UHFFFAOYSA-N
MW710.25 g/mol
LogP7.37
Rot. Bonds7

About tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 158368824) has the molecular formula C39H41ClFN7O3 and a molecular weight of 710.25 g/mol. Its IUPAC name is tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID158368824
Molecular FormulaC39H41ClFN7O3
Molecular Weight710.25 g/mol
Exact Mass709.29
IUPAC Nametert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CCl)n3C2C3CC2N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C39H41ClFN7O3/c1-39(2,3)51-38(50)47-18-23-15-29(47)35(23)48-30(17-40)43-34-36(48)28-14-22(10-8-12-42)31(27-16-25(49)13-21-9-6-7-11-26(21)27)32(41)33(28)44-37(34)46-19-24(20-46)45(4)5/h6-7,9,11,13-14,16,23-24,29,35,49H,8,10,15,17-20H2,1-5H3
InChIKeyGUIXQIUKJGYZGD-UHFFFAOYSA-N
XLogP7.37
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.25
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 158368824) is tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c3c2nc(CCl)n3C2C3CC2N(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is GUIXQIUKJGYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN7O3/c1-39(2,3)51-38(50)47-18-23-15-29(47)35(23)48-30(17-40)43-34-36(48)28-14-22(10-8-12-42)31(27-16-25(49)13-21-9-6-7-11-26(21)27)32(41)33(28)44-37(34)46-19-24(20-46)45(4)5/h6-7,9,11,13-14,16,23-24,29,35,49H,8,10,15,17-20H2,1-5H3.
What are the key properties of tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 710.25 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(chloromethyl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 158368824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).