2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C27H30N2O4S — CID 21347572

IUPAC2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccsc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H30N2O4S/c1-33-22-5-6-25-24(16-22)23(8-11-28-25)26(30)7-4-20-9-13-29(17-21(20)15-27(31)32)12-2-3-19-10-14-34-18-19/h5-6,8,10-11,14,16,18,20-21,26,30H,4,7,9,12-13,15,17H2,1H3,(H,31,32)/t20?,21-,26+/m0/s1
InChIKeyHYSMQNOFOMVSLL-VEUOEQISSA-N
MW478.61 g/mol
LogP4.58
Rot. Bonds8

About 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 21347572) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
PubChem CID21347572
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccsc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H30N2O4S/c1-33-22-5-6-25-24(16-22)23(8-11-28-25)26(30)7-4-20-9-13-29(17-21(20)15-27(31)32)12-2-3-19-10-14-34-18-19/h5-6,8,10-11,14,16,18,20-21,26,30H,4,7,9,12-13,15,17H2,1H3,(H,31,32)/t20?,21-,26+/m0/s1
InChIKeyHYSMQNOFOMVSLL-VEUOEQISSA-N
XLogP4.58
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69355262
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70174254
2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175259
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70174496
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70173961
2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347356
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 21347285
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 69353109
2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175146
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70177696
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid
CID 21347351
2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347294

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 21347572) is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccsc4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The InChIKey is HYSMQNOFOMVSLL-VEUOEQISSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-33-22-5-6-25-24(16-22)23(8-11-28-25)26(30)7-4-20-9-13-29(17-21(20)15-27(31)32)12-2-3-19-10-14-34-18-19/h5-6,8,10-11,14,16,18,20-21,26,30H,4,7,9,12-13,15,17H2,1H3,(H,31,32)/t20?,21-,26+/m0/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 478.61 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).