(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C24H26N2O4 — CID 156584797

IUPAC(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESO=C(c1cccc2[nH]ccc12)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C24H26N2O4/c27-21-12-15-26(22(28)19-9-4-10-20-18(19)11-14-25-20)16-24(21,23(29)30)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,14,21,25,27H,5,8,12-13,15-16H2,(H,29,30)/t21-,24+/m0/s1
InChIKeyKIGJVFBZPDCZEG-XUZZJYLKSA-N
MW406.48 g/mol
LogP3.47
Rot. Bonds6

About (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 156584797) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID156584797
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESO=C(c1cccc2[nH]ccc12)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C24H26N2O4/c27-21-12-15-26(22(28)19-9-4-10-20-18(19)11-14-25-20)16-24(21,23(29)30)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,14,21,25,27H,5,8,12-13,15-16H2,(H,29,30)/t21-,24+/m0/s1
InChIKeyKIGJVFBZPDCZEG-XUZZJYLKSA-N
XLogP3.47
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
CID 171322557
(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182
1H-indol-4-yl-[4-(2-phenylmethoxyethoxy)piperidin-1-yl]methanone
CID 91918381

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 156584797) is (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is O=C(c1cccc2[nH]ccc12)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is KIGJVFBZPDCZEG-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-21-12-15-26(22(28)19-9-4-10-20-18(19)11-14-25-20)16-24(21,23(29)30)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,14,21,25,27H,5,8,12-13,15-16H2,(H,29,30)/t21-,24+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 156584797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).