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

C24H31FN2O3 — CID 59368890

IUPAC3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCOCCCN1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21
InChIInChI=1S/C24H31FN2O3/c1-17-20(7-6-19-5-3-12-27(24(17)19)13-4-14-30-2)16-26-21-10-8-18(22(25)15-21)9-11-23(28)29/h6-8,10,15,26H,3-5,9,11-14,16H2,1-2H3,(H,28,29)
InChIKeyUBANKOBTYMAEGT-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.55
Rot. Bonds10

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

3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368890) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368890
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCOCCCN1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21
InChIInChI=1S/C24H31FN2O3/c1-17-20(7-6-19-5-3-12-27(24(17)19)13-4-14-30-2)16-26-21-10-8-18(22(25)15-21)9-11-23(28)29/h6-8,10,15,26H,3-5,9,11-14,16H2,1-2H3,(H,28,29)
InChIKeyUBANKOBTYMAEGT-UHFFFAOYSA-N
XLogP4.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368890) is 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is COCCCN1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is UBANKOBTYMAEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-17-20(7-6-19-5-3-12-27(24(17)19)13-4-14-30-2)16-26-21-10-8-18(22(25)15-21)9-11-23(28)29/h6-8,10,15,26H,3-5,9,11-14,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 414.52 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).