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

C27H29N2O3S- — CID 21347706

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccs4)C[C@@H]3CC(=O)[O-])c2c1
InChIInChI=1S/C27H30N2O3S/c1-32-23-9-10-26-25(18-23)21(11-13-28-26)6-2-5-20-12-15-29(19-22(20)17-27(30)31)14-3-7-24-8-4-16-33-24/h4,8-11,13,16,18,20,22H,2,5-6,12,14-15,17,19H2,1H3,(H,30,31)/p-1/t20-,22+/m1/s1
InChIKeyDAWVFKBQXDAIPI-IRLDBZIGSA-M
MW461.61 g/mol
LogP3.76
Rot. Bonds8

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate (PubChem CID 21347706) has the molecular formula C27H29N2O3S- and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate
PubChem CID21347706
Molecular FormulaC27H29N2O3S-
Molecular Weight461.61 g/mol
Exact Mass461.19
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccs4)C[C@@H]3CC(=O)[O-])c2c1
InChIInChI=1S/C27H30N2O3S/c1-32-23-9-10-26-25(18-23)21(11-13-28-26)6-2-5-20-12-15-29(19-22(20)17-27(30)31)14-3-7-24-8-4-16-33-24/h4,8-11,13,16,18,20,22H,2,5-6,12,14-15,17,19H2,1H3,(H,30,31)/p-1/t20-,22+/m1/s1
InChIKeyDAWVFKBQXDAIPI-IRLDBZIGSA-M
XLogP3.76
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347707
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)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347051
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 22454726
3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455782
3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453481
[(3R,4R)-1-[3-(2,6-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69354809
[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69353999
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347762
3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70176234
3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454865
[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 152768475

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate (CID 21347706) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccs4)C[C@@H]3CC(=O)[O-])c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate?
The InChIKey is DAWVFKBQXDAIPI-IRLDBZIGSA-M. The full InChI is InChI=1S/C27H30N2O3S/c1-32-23-9-10-26-25(18-23)21(11-13-28-26)6-2-5-20-12-15-29(19-22(20)17-27(30)31)14-3-7-24-8-4-16-33-24/h4,8-11,13,16,18,20,22H,2,5-6,12,14-15,17,19H2,1H3,(H,30,31)/p-1/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate has a molecular weight of 461.61 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate is sourced from PubChem (CID 21347706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).