1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid

C22H26N2O4 — CID 123341259

IUPAC1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid
SMILESCC(C)(Nc1cccc(N2CCC(C)(C)c3cccc(C(=O)O)c32)c1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-21(2)11-12-24(18-16(19(25)26)9-6-10-17(18)21)15-8-5-7-14(13-15)23-22(3,4)20(27)28/h5-10,13,23H,11-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyOZMZUKBYNNWJSU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.48
Rot. Bonds5

About 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid

1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid (PubChem CID 123341259) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid
PubChem CID123341259
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid
SMILESCC(C)(Nc1cccc(N2CCC(C)(C)c3cccc(C(=O)O)c32)c1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-21(2)11-12-24(18-16(19(25)26)9-6-10-17(18)21)15-8-5-7-14(13-15)23-22(3,4)20(27)28/h5-10,13,23H,11-12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyOZMZUKBYNNWJSU-UHFFFAOYSA-N
XLogP4.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid?
The IUPAC name of 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid (CID 123341259) is 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid.
What is the SMILES notation for 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid?
The canonical SMILES for 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid is CC(C)(Nc1cccc(N2CCC(C)(C)c3cccc(C(=O)O)c32)c1)C(=O)O.
What is the InChIKey of 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid?
The InChIKey is OZMZUKBYNNWJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-21(2)11-12-24(18-16(19(25)26)9-6-10-17(18)21)15-8-5-7-14(13-15)23-22(3,4)20(27)28/h5-10,13,23H,11-12H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid?
1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-carboxypropan-2-ylamino)phenyl]-4,4-dimethyl-2,3-dihydroquinoline-8-carboxylic acid is sourced from PubChem (CID 123341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).