[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C20H25N5O3 — CID 74229897

IUPAC[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4cnccn4)CC3)C2)cc1
InChIInChI=1S/C20H25N5O3/c1-28-16-4-2-15(3-5-16)20(27)25-13-17(18(26)14-25)23-8-10-24(11-9-23)19-12-21-6-7-22-19/h2-7,12,17-18,26H,8-11,13-14H2,1H3/t17-,18-/m0/s1
InChIKeyTVQZQPCXEWFQRA-ROUUACIJSA-N
MW383.45 g/mol
LogP0.49
Rot. Bonds4

About [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 74229897) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID74229897
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4cnccn4)CC3)C2)cc1
InChIInChI=1S/C20H25N5O3/c1-28-16-4-2-15(3-5-16)20(27)25-13-17(18(26)14-25)23-8-10-24(11-9-23)19-12-21-6-7-22-19/h2-7,12,17-18,26H,8-11,13-14H2,1H3/t17-,18-/m0/s1
InChIKeyTVQZQPCXEWFQRA-ROUUACIJSA-N
XLogP0.49
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 45235456
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine
CID 4780942
2-(4-methoxyphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023151
[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133129004
[4-[(R)-methylsulfinyl]phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 33113092
[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133132232
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714
(4-methoxyphenyl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124969089
(4-methoxyphenyl)-(4-pyrazin-2-yloxypiperidin-1-yl)methanone
CID 90558989
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18145986
(4-phenoxyphenyl)-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 90146309

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 74229897) is [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4cnccn4)CC3)C2)cc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is TVQZQPCXEWFQRA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-28-16-4-2-15(3-5-16)20(27)25-13-17(18(26)14-25)23-8-10-24(11-9-23)19-12-21-6-7-22-19/h2-7,12,17-18,26H,8-11,13-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 383.45 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 74229897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).