3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

C29H33FN2O2 — CID 59368779

IUPAC3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCCc1ccccc1)CCC2
InChIInChI=1S/C29H33FN2O2/c1-21-25(20-31-26-15-13-23(27(30)19-26)14-16-28(33)34)12-11-24-10-6-18-32(29(21)24)17-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-13,15,19,31H,5-6,9-10,14,16-18,20H2,1H3,(H,33,34)
InChIKeyMESHDOQRQGNYSH-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.15
Rot. Bonds10

About 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368779) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368779
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCCc1ccccc1)CCC2
InChIInChI=1S/C29H33FN2O2/c1-21-25(20-31-26-15-13-23(27(30)19-26)14-16-28(33)34)12-11-24-10-6-18-32(29(21)24)17-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-13,15,19,31H,5-6,9-10,14,16-18,20H2,1H3,(H,33,34)
InChIKeyMESHDOQRQGNYSH-UHFFFAOYSA-N
XLogP6.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368779) is 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCCc1ccccc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is MESHDOQRQGNYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-21-25(20-31-26-15-13-23(27(30)19-26)14-16-28(33)34)12-11-24-10-6-18-32(29(21)24)17-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-13,15,19,31H,5-6,9-10,14,16-18,20H2,1H3,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 460.59 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[8-methyl-1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).