1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid

C24H28N2O3 — CID 67443022

IUPAC1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C24H28N2O3/c1-24(2)15-19-14-18(23(28)29)9-10-20(19)25(3)21(24)16-7-6-8-17(13-16)22(27)26-11-4-5-12-26/h6-10,13-14,21H,4-5,11-12,15H2,1-3H3,(H,28,29)
InChIKeyOHWRJTPYSGJQQE-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.38
Rot. Bonds3

About 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid

1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid (PubChem CID 67443022) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid
PubChem CID67443022
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C24H28N2O3/c1-24(2)15-19-14-18(23(28)29)9-10-20(19)25(3)21(24)16-7-6-8-17(13-16)22(27)26-11-4-5-12-26/h6-10,13-14,21H,4-5,11-12,15H2,1-3H3,(H,28,29)
InChIKeyOHWRJTPYSGJQQE-UHFFFAOYSA-N
XLogP4.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
CID 67465654
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
piperidin-1-yl-(3-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654432
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid (CID 67443022) is 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid is CN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is OHWRJTPYSGJQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-24(2)15-19-14-18(23(28)29)9-10-20(19)25(3)21(24)16-7-6-8-17(13-16)22(27)26-11-4-5-12-26/h6-10,13-14,21H,4-5,11-12,15H2,1-3H3,(H,28,29).
What are the key properties of 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid?
1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 67443022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).