(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid

C23H22N2O4 — CID 164696101

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1cccc2ncccc12)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H22N2O4/c26-20-11-13-25(15-23(20,22(28)29)14-16-6-2-1-3-7-16)21(27)18-8-4-10-19-17(18)9-5-12-24-19/h1-10,12,20,26H,11,13-15H2,(H,28,29)/t20-,23+/m0/s1
InChIKeyMRTWXPBUMSUDAE-NZQKXSOJSA-N
MW390.44 g/mol
LogP2.76
Rot. Bonds4

About (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 164696101) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID164696101
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1cccc2ncccc12)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H22N2O4/c26-20-11-13-25(15-23(20,22(28)29)14-16-6-2-1-3-7-16)21(27)18-8-4-10-19-17(18)9-5-12-24-19/h1-10,12,20,26H,11,13-15H2,(H,28,29)/t20-,23+/m0/s1
InChIKeyMRTWXPBUMSUDAE-NZQKXSOJSA-N
XLogP2.76
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4R)-3-benzyl-4-hydroxy-1-(2-oxo-1H-pyrazine-3-carbonyl)piperidine-3-carboxylic acid
CID 157012893
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(4-bromopiperidin-1-yl)-quinolin-5-ylmethanone
CID 80661755
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3-ethyl-4-hydroxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 114509956
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid (CID 164696101) is (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid is O=C(c1cccc2ncccc12)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is MRTWXPBUMSUDAE-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-20-11-13-25(15-23(20,22(28)29)14-16-6-2-1-3-7-16)21(27)18-8-4-10-19-17(18)9-5-12-24-19/h1-10,12,20,26H,11,13-15H2,(H,28,29)/t20-,23+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164696101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).