(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C21H26N4O2S — CID 133131233

IUPAC(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](O)[C@H](N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H26N4O2S/c26-11-3-4-17-12-18(28-16-17)13-23-14-19(20(27)15-23)24-7-9-25(10-8-24)21-5-1-2-6-22-21/h1-2,5-6,12,16,19-20,26-27H,7-11,13-15H2/t19-,20-/m1/s1
InChIKeyQUJMXPVVKSPYOV-WOJBJXKFSA-N
MW398.53 g/mol
LogP0.85
Rot. Bonds4

About (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 133131233) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID133131233
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](O)[C@H](N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H26N4O2S/c26-11-3-4-17-12-18(28-16-17)13-23-14-19(20(27)15-23)24-7-9-25(10-8-24)21-5-1-2-6-22-21/h1-2,5-6,12,16,19-20,26-27H,7-11,13-15H2/t19-,20-/m1/s1
InChIKeyQUJMXPVVKSPYOV-WOJBJXKFSA-N
XLogP0.85
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134696202
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50985347
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28737046
2-[(3R,4R)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56870834
1-ethyl-3-(4-pyridin-2-ylpiperazin-1-yl)piperidin-4-amine
CID 82171508

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 133131233) is (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is OCC#Cc1csc(CN2C[C@@H](O)[C@H](N3CCN(c4ccccn4)CC3)C2)c1.
What is the InChIKey of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is QUJMXPVVKSPYOV-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26N4O2S/c26-11-3-4-17-12-18(28-16-17)13-23-14-19(20(27)15-23)24-7-9-25(10-8-24)21-5-1-2-6-22-21/h1-2,5-6,12,16,19-20,26-27H,7-11,13-15H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 398.53 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133131233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).