3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid

C24H32FN3O2 — CID 59369306

IUPAC3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN(C)C)CCC2
InChIInChI=1S/C24H32FN3O2/c1-17-20(7-6-19-5-4-12-28(24(17)19)14-13-27(2)3)16-26-21-10-8-18(22(25)15-21)9-11-23(29)30/h6-8,10,15,26H,4-5,9,11-14,16H2,1-3H3,(H,29,30)
InChIKeyHFWORJFJJZTSTA-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.08
Rot. Bonds9

About 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59369306) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59369306
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN(C)C)CCC2
InChIInChI=1S/C24H32FN3O2/c1-17-20(7-6-19-5-4-12-28(24(17)19)14-13-27(2)3)16-26-21-10-8-18(22(25)15-21)9-11-23(29)30/h6-8,10,15,26H,4-5,9,11-14,16H2,1-3H3,(H,29,30)
InChIKeyHFWORJFJJZTSTA-UHFFFAOYSA-N
XLogP4.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59369306) is 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN(C)C)CCC2.
What is the InChIKey of 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is HFWORJFJJZTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-17-20(7-6-19-5-4-12-28(24(17)19)14-13-27(2)3)16-26-21-10-8-18(22(25)15-21)9-11-23(29)30/h6-8,10,15,26H,4-5,9,11-14,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 413.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).