(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid

C24H24N2O4 — CID 163318555

IUPAC(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C24H24N2O4/c1-16-13-19(18-9-5-6-10-20(18)25-16)22(28)26-12-11-21(27)24(15-26,23(29)30)14-17-7-3-2-4-8-17/h2-10,13,21,27H,11-12,14-15H2,1H3,(H,29,30)/t21-,24-/m1/s1
InChIKeySNDNTAHJLNTEEJ-ZJSXRUAMSA-N
MW404.47 g/mol
LogP3.06
Rot. Bonds4

About (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid

(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 163318555) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID163318555
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C24H24N2O4/c1-16-13-19(18-9-5-6-10-20(18)25-16)22(28)26-12-11-21(27)24(15-26,23(29)30)14-17-7-3-2-4-8-17/h2-10,13,21,27H,11-12,14-15H2,1H3,(H,29,30)/t21-,24-/m1/s1
InChIKeySNDNTAHJLNTEEJ-ZJSXRUAMSA-N
XLogP3.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
[(3R)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119412550
[(3S)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119934500
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid (CID 163318555) is (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid is Cc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c2ccccc2n1.
What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SNDNTAHJLNTEEJ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-13-19(18-9-5-6-10-20(18)25-16)22(28)26-12-11-21(27)24(15-26,23(29)30)14-17-7-3-2-4-8-17/h2-10,13,21,27H,11-12,14-15H2,1H3,(H,29,30)/t21-,24-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163318555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).