(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C19H25N5O — CID 45251467

IUPAC(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2cccnc2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H25N5O/c25-18-15-22(13-16-4-3-6-20-12-16)14-17(18)23-8-10-24(11-9-23)19-5-1-2-7-21-19/h1-7,12,17-18,25H,8-11,13-15H2/t17-,18-/m0/s1
InChIKeyWHHPTQQLIOCFHV-ROUUACIJSA-N
MW339.44 g/mol
LogP0.84
Rot. Bonds4

About (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 45251467) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID45251467
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2cccnc2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H25N5O/c25-18-15-22(13-16-4-3-6-20-12-16)14-17(18)23-8-10-24(11-9-23)19-5-1-2-7-21-19/h1-7,12,17-18,25H,8-11,13-15H2/t17-,18-/m0/s1
InChIKeyWHHPTQQLIOCFHV-ROUUACIJSA-N
XLogP0.84
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133131233
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
(5S)-6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97374417
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28739874
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
1-ethyl-3-(4-pyridin-2-ylpiperazin-1-yl)piperidin-4-amine
CID 82171508

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 45251467) is (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is O[C@H]1CN(Cc2cccnc2)C[C@@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is WHHPTQQLIOCFHV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N5O/c25-18-15-22(13-16-4-3-6-20-12-16)14-17(18)23-8-10-24(11-9-23)19-5-1-2-7-21-19/h1-7,12,17-18,25H,8-11,13-15H2/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 339.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 45251467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).