[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate

C27H32N2O5S — CID 68567832

IUPAC[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
SMILESCOc1cnc2cccc(C(O)CC[C@@H]3CCN(CCSc4ccccc4)C[C@@H]3OC(=O)O)c2c1
InChIInChI=1S/C27H32N2O5S/c1-33-20-16-23-22(8-5-9-24(23)28-17-20)25(30)11-10-19-12-13-29(18-26(19)34-27(31)32)14-15-35-21-6-3-2-4-7-21/h2-9,16-17,19,25-26,30H,10-15,18H2,1H3,(H,31,32)/t19-,25?,26+/m1/s1
InChIKeyAYYPIWCDEVVQAI-KCLXCVNFSA-N
MW496.63 g/mol
LogP5.23
Rot. Bonds10

About [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate

[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate (PubChem CID 68567832) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
PubChem CID68567832
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
SMILESCOc1cnc2cccc(C(O)CC[C@@H]3CCN(CCSc4ccccc4)C[C@@H]3OC(=O)O)c2c1
InChIInChI=1S/C27H32N2O5S/c1-33-20-16-23-22(8-5-9-24(23)28-17-20)25(30)11-10-19-12-13-29(18-26(19)34-27(31)32)14-15-35-21-6-3-2-4-7-21/h2-9,16-17,19,25-26,30H,10-15,18H2,1H3,(H,31,32)/t19-,25?,26+/m1/s1
InChIKeyAYYPIWCDEVVQAI-KCLXCVNFSA-N
XLogP5.23
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454297
(3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175061
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176644
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70177261
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346543
(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174493
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175012
(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347196
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175495
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174654
3-[1-[2-(2,6-dichlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175479

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate (CID 68567832) is [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate is COc1cnc2cccc(C(O)CC[C@@H]3CCN(CCSc4ccccc4)C[C@@H]3OC(=O)O)c2c1.
What is the InChIKey of [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate?
The InChIKey is AYYPIWCDEVVQAI-KCLXCVNFSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-33-20-16-23-22(8-5-9-24(23)28-17-20)25(30)11-10-19-12-13-29(18-26(19)34-27(31)32)14-15-35-21-6-3-2-4-7-21/h2-9,16-17,19,25-26,30H,10-15,18H2,1H3,(H,31,32)/t19-,25?,26+/m1/s1.
What are the key properties of [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate?
[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate has a molecular weight of 496.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68567832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).