(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C29H42N2O3S — CID 21346589

IUPAC(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCSC4CCCCCC4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H42N2O3S/c1-34-24-12-13-28-26(20-24)22(14-16-30-28)8-6-9-23-15-18-31(21-27(23)29(32)33)17-7-19-35-25-10-4-2-3-5-11-25/h12-14,16,20,23,25,27H,2-11,15,17-19,21H2,1H3,(H,32,33)/t23-,27+/m1/s1
InChIKeyAUPUZCZRZNOWHL-KCWPFWIISA-N
MW498.73 g/mol
LogP6.43
Rot. Bonds11

About (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346589) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID21346589
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC Name(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCSC4CCCCCC4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H42N2O3S/c1-34-24-12-13-28-26(20-24)22(14-16-30-28)8-6-9-23-15-18-31(21-27(23)29(32)33)17-7-19-35-25-10-4-2-3-5-11-25/h12-14,16,20,23,25,27H,2-11,15,17-19,21H2,1H3,(H,32,33)/t23-,27+/m1/s1
InChIKeyAUPUZCZRZNOWHL-KCWPFWIISA-N
XLogP6.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(3-cyclohexylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454390
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 70173925
(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530866
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177457
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530868
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70174784

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21346589) is (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCSC4CCCCCC4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is AUPUZCZRZNOWHL-KCWPFWIISA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-34-24-12-13-28-26(20-24)22(14-16-30-28)8-6-9-23-15-18-31(21-27(23)29(32)33)17-7-19-35-25-10-4-2-3-5-11-25/h12-14,16,20,23,25,27H,2-11,15,17-19,21H2,1H3,(H,32,33)/t23-,27+/m1/s1.
What are the key properties of (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 498.73 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).