5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid

C23H26N2O4 — CID 21092934

IUPAC5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(CC(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16-14-22(25(17(2)26)18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(16)15-19(27)12-13-23(28)29/h3-11,16,22H,12-15H2,1-2H3,(H,28,29)
InChIKeyLFQVRKSJUGBYIP-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.81
Rot. Bonds7

About 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid

5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid (PubChem CID 21092934) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid
PubChem CID21092934
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(CC(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16-14-22(25(17(2)26)18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(16)15-19(27)12-13-23(28)29/h3-11,16,22H,12-15H2,1-2H3,(H,28,29)
InChIKeyLFQVRKSJUGBYIP-UHFFFAOYSA-N
XLogP3.81
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid?
The IUPAC name of 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid (CID 21092934) is 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid?
The canonical SMILES for 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid is CC(=O)N(c1ccccc1)C1CC(C)N(CC(=O)CCC(=O)O)c2ccccc21.
What is the InChIKey of 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid?
The InChIKey is LFQVRKSJUGBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-14-22(25(17(2)26)18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(16)15-19(27)12-13-23(28)29/h3-11,16,22H,12-15H2,1-2H3,(H,28,29).
What are the key properties of 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid?
5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxopentanoic acid is sourced from PubChem (CID 21092934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).