3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid

C43H48FN7O6 — CID 158142598

IUPAC3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(N4CC(N(C)C)C4)c4nc(CCC(=O)O)n(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C43H48FN7O6/c1-43(2,3)57-42(54)50-20-26-18-32(50)39(26)51-33(13-14-34(52)53)46-38-40(51)31-17-25(11-9-15-45)35(36(44)37(31)47-41(38)49-21-27(22-49)48(4)5)30-19-28(56-23-55-6)16-24-10-7-8-12-29(24)30/h7-8,10,12,16-17,19,26-27,32,39H,9,11,13-14,18,20-23H2,1-6H3,(H,52,53)
InChIKeyFUCVSOBHFJEYHA-UHFFFAOYSA-N
MW777.90 g/mol
LogP6.93
Rot. Bonds12

About 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid

3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid (PubChem CID 158142598) has the molecular formula C43H48FN7O6 and a molecular weight of 777.90 g/mol. Its IUPAC name is 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid
PubChem CID158142598
Molecular FormulaC43H48FN7O6
Molecular Weight777.90 g/mol
Exact Mass777.37
IUPAC Name3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(N4CC(N(C)C)C4)c4nc(CCC(=O)O)n(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C43H48FN7O6/c1-43(2,3)57-42(54)50-20-26-18-32(50)39(26)51-33(13-14-34(52)53)46-38-40(51)31-17-25(11-9-15-45)35(36(44)37(31)47-41(38)49-21-27(22-49)48(4)5)30-19-28(56-23-55-6)16-24-10-7-8-12-29(24)30/h7-8,10,12,16-17,19,26-27,32,39H,9,11,13-14,18,20-23H2,1-6H3,(H,52,53)
InChIKeyFUCVSOBHFJEYHA-UHFFFAOYSA-N
XLogP6.93
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.90
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid?
The IUPAC name of 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid (CID 158142598) is 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid is COCOc1cc(-c2c(CCC#N)cc3c(nc(N4CC(N(C)C)C4)c4nc(CCC(=O)O)n(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.
What is the InChIKey of 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid?
The InChIKey is FUCVSOBHFJEYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN7O6/c1-43(2,3)57-42(54)50-20-26-18-32(50)39(26)51-33(13-14-34(52)53)46-38-40(51)31-17-25(11-9-15-45)35(36(44)37(31)47-41(38)49-21-27(22-49)48(4)5)30-19-28(56-23-55-6)16-24-10-7-8-12-29(24)30/h7-8,10,12,16-17,19,26-27,32,39H,9,11,13-14,18,20-23H2,1-6H3,(H,52,53).
What are the key properties of 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid?
3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid has a molecular weight of 777.90 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]imidazo[4,5-c]quinolin-2-yl]propanoic acid is sourced from PubChem (CID 158142598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).