(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone

C22H28N4O2 — CID 97277932

IUPAC(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
SMILESO=C([C@H](c1cccnc1)N1CCCC1)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C22H28N4O2/c27-20-7-3-5-18(15-20)17-24-11-13-26(14-12-24)22(28)21(25-9-1-2-10-25)19-6-4-8-23-16-19/h3-8,15-16,21,27H,1-2,9-14,17H2/t21-/m0/s1
InChIKeyITRHTBIQTWYFEE-NRFANRHFSA-N
MW380.49 g/mol
LogP2.27
Rot. Bonds5

About (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone

(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone (PubChem CID 97277932) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
PubChem CID97277932
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
SMILESO=C([C@H](c1cccnc1)N1CCCC1)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C22H28N4O2/c27-20-7-3-5-18(15-20)17-24-11-13-26(14-12-24)22(28)21(25-9-1-2-10-25)19-6-4-8-23-16-19/h3-8,15-16,21,27H,1-2,9-14,17H2/t21-/m0/s1
InChIKeyITRHTBIQTWYFEE-NRFANRHFSA-N
XLogP2.27
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
(2R)-2-pyridin-3-yl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 97284567
(2R)-2-morpholin-4-yl-1-(1,4-oxazepan-4-yl)-2-pyridin-3-ylethanone
CID 97203648
(2S)-2-morpholin-4-yl-1-(1,4-oxazepan-4-yl)-2-pyridin-3-ylethanone
CID 97203647
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
1-piperidin-1-yl-1-pyridin-3-ylpropan-2-one
CID 116860071
2-morpholin-4-yl-2-pyridin-3-yl-1-thiomorpholin-4-ylethanone
CID 74230397
5-[[1-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138381061
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-amino-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-methylpentan-1-one;dihydrochloride
CID 119873857
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone (CID 97277932) is (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone is O=C([C@H](c1cccnc1)N1CCCC1)N1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The InChIKey is ITRHTBIQTWYFEE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-20-7-3-5-18(15-20)17-24-11-13-26(14-12-24)22(28)21(25-9-1-2-10-25)19-6-4-8-23-16-19/h3-8,15-16,21,27H,1-2,9-14,17H2/t21-/m0/s1.
What are the key properties of (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone has a molecular weight of 380.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97277932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).