(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C22H28N4O — CID 45246395

IUPAC(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O/c27-21-18-24(12-6-9-19-7-2-1-3-8-19)17-20(21)25-13-15-26(16-14-25)22-10-4-5-11-23-22/h1-11,20-21,27H,12-18H2/b9-6+/t20-,21-/m0/s1
InChIKeyBQNORJNAJBPJBY-LKKUEKHWSA-N
MW364.49 g/mol
LogP1.96
Rot. Bonds5

About (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 45246395) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID45246395
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O/c27-21-18-24(12-6-9-19-7-2-1-3-8-19)17-20(21)25-13-15-26(16-14-25)22-10-4-5-11-23-22/h1-11,20-21,27H,12-18H2/b9-6+/t20-,21-/m0/s1
InChIKeyBQNORJNAJBPJBY-LKKUEKHWSA-N
XLogP1.96
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
(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-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
1-ethyl-3-(4-pyridin-2-ylpiperazin-1-yl)piperidin-4-amine
CID 82171508
1-[(E)-3-phenylprop-2-enyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44768199
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 45246395) is (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is O[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is BQNORJNAJBPJBY-LKKUEKHWSA-N. The full InChI is InChI=1S/C22H28N4O/c27-21-18-24(12-6-9-19-7-2-1-3-8-19)17-20(21)25-13-15-26(16-14-25)22-10-4-5-11-23-22/h1-11,20-21,27H,12-18H2/b9-6+/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 364.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 45246395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).