3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C42H45FN10O2 — CID 166478521

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc2c(nc(N3CC(N(C)C)C3)c3nc(CCC(=O)N4CCN(c5ncccn5)CC4)n(C4C5CNC4C5)c32)c(F)c1-c1cc(O)cc2ccccc12
InChIInChI=1S/C42H45FN10O2/c1-24-17-31-37(36(43)35(24)30-20-28(54)18-25-7-4-5-8-29(25)30)48-41(52-22-27(23-52)49(2)3)38-40(31)53(39-26-19-32(39)46-21-26)33(47-38)9-10-34(55)50-13-15-51(16-14-50)42-44-11-6-12-45-42/h4-8,11-12,17-18,20,26-27,32,39,46,54H,9-10,13-16,19,21-23H2,1-3H3
InChIKeyZESIZJPJUCKLBT-UHFFFAOYSA-N
MW740.89 g/mol
LogP4.91
Rot. Bonds8

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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 166478521) has the molecular formula C42H45FN10O2 and a molecular weight of 740.89 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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID166478521
Molecular FormulaC42H45FN10O2
Molecular Weight740.89 g/mol
Exact Mass740.37
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc2c(nc(N3CC(N(C)C)C3)c3nc(CCC(=O)N4CCN(c5ncccn5)CC4)n(C4C5CNC4C5)c32)c(F)c1-c1cc(O)cc2ccccc12
InChIInChI=1S/C42H45FN10O2/c1-24-17-31-37(36(43)35(24)30-20-28(54)18-25-7-4-5-8-29(25)30)48-41(52-22-27(23-52)49(2)3)38-40(31)53(39-26-19-32(39)46-21-26)33(47-38)9-10-34(55)50-13-15-51(16-14-50)42-44-11-6-12-45-42/h4-8,11-12,17-18,20,26-27,32,39,46,54H,9-10,13-16,19,21-23H2,1-3H3
InChIKeyZESIZJPJUCKLBT-UHFFFAOYSA-N
XLogP4.91
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one 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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 166478521) 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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1cc2c(nc(N3CC(N(C)C)C3)c3nc(CCC(=O)N4CCN(c5ncccn5)CC4)n(C4C5CNC4C5)c32)c(F)c1-c1cc(O)cc2ccccc12.
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZESIZJPJUCKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN10O2/c1-24-17-31-37(36(43)35(24)30-20-28(54)18-25-7-4-5-8-29(25)30)48-41(52-22-27(23-52)49(2)3)38-40(31)53(39-26-19-32(39)46-21-26)33(47-38)9-10-34(55)50-13-15-51(16-14-50)42-44-11-6-12-45-42/h4-8,11-12,17-18,20,26-27,32,39,46,54H,9-10,13-16,19,21-23H2,1-3H3.
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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-8-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 740.89 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-methylimidazo[4,5-c]quinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 166478521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).