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

C29H33FN2O3 — CID 59368648

IUPAC3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCOc1cccc(CCN2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1
InChIInChI=1S/C29H33FN2O3/c1-20-24(19-31-25-12-10-22(27(30)18-25)11-13-28(33)34)9-8-23-6-4-15-32(29(20)23)16-14-21-5-3-7-26(17-21)35-2/h3,5,7-10,12,17-18,31H,4,6,11,13-16,19H2,1-2H3,(H,33,34)
InChIKeyACUYMLMGBPITJW-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.77
Rot. Bonds10

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

3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368648) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368648
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCOc1cccc(CCN2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1
InChIInChI=1S/C29H33FN2O3/c1-20-24(19-31-25-12-10-22(27(30)18-25)11-13-28(33)34)9-8-23-6-4-15-32(29(20)23)16-14-21-5-3-7-26(17-21)35-2/h3,5,7-10,12,17-18,31H,4,6,11,13-16,19H2,1-2H3,(H,33,34)
InChIKeyACUYMLMGBPITJW-UHFFFAOYSA-N
XLogP5.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.77
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-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368648) is 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is COc1cccc(CCN2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1.
What is the InChIKey of 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is ACUYMLMGBPITJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-20-24(19-31-25-12-10-22(27(30)18-25)11-13-28(33)34)9-8-23-6-4-15-32(29(20)23)16-14-21-5-3-7-26(17-21)35-2/h3,5,7-10,12,17-18,31H,4,6,11,13-16,19H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 476.59 g/mol, XLogP of 5.77, 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-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).