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

C27H36FN3O2 — CID 59368652

IUPAC3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN1CCCCC1)CCC2
InChIInChI=1S/C27H36FN3O2/c1-20-23(19-29-24-11-9-21(25(28)18-24)10-12-26(32)33)8-7-22-6-5-15-31(27(20)22)17-16-30-13-3-2-4-14-30/h7-9,11,18,29H,2-6,10,12-17,19H2,1H3,(H,32,33)
InChIKeyRQJMUUGQMUCHIR-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.00
Rot. Bonds9

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

3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368652) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368652
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN1CCCCC1)CCC2
InChIInChI=1S/C27H36FN3O2/c1-20-23(19-29-24-11-9-21(25(28)18-24)10-12-26(32)33)8-7-22-6-5-15-31(27(20)22)17-16-30-13-3-2-4-14-30/h7-9,11,18,29H,2-6,10,12-17,19H2,1H3,(H,32,33)
InChIKeyRQJMUUGQMUCHIR-UHFFFAOYSA-N
XLogP5.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368652) is 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCN1CCCCC1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is RQJMUUGQMUCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-20-23(19-29-24-11-9-21(25(28)18-24)10-12-26(32)33)8-7-22-6-5-15-31(27(20)22)17-16-30-13-3-2-4-14-30/h7-9,11,18,29H,2-6,10,12-17,19H2,1H3,(H,32,33).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 453.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[8-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).