2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone

C17H27N5O2 — CID 154793551

IUPAC2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCN(CCc3cnccn3)CC2)[C@H](O)C1
InChIInChI=1S/C17H27N5O2/c1-20-12-14(16(23)13-20)10-17(24)22-8-6-21(7-9-22)5-2-15-11-18-3-4-19-15/h3-4,11,14,16,23H,2,5-10,12-13H2,1H3/t14-,16-/m1/s1
InChIKeyHXPCAINWRXMCKH-GDBMZVCRSA-N
MW333.44 g/mol
LogP-0.52
Rot. Bonds5

About 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone (PubChem CID 154793551) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone
PubChem CID154793551
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCN(CCc3cnccn3)CC2)[C@H](O)C1
InChIInChI=1S/C17H27N5O2/c1-20-12-14(16(23)13-20)10-17(24)22-8-6-21(7-9-22)5-2-15-11-18-3-4-19-15/h3-4,11,14,16,23H,2,5-10,12-13H2,1H3/t14-,16-/m1/s1
InChIKeyHXPCAINWRXMCKH-GDBMZVCRSA-N
XLogP-0.52
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
CID 167952632
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone
CID 146111117
(4-fluoro-3-methylphenyl)-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]methanone
CID 136557625
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
N-[1-(3-chlorophenyl)ethyl]-4-(2-pyrazin-2-ylethyl)piperazine-1-carboxamide
CID 154780669
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135091327
3-[(4-methylphenyl)methyl]-N-(2-pyrazin-2-ylethyl)azetidine-1-carboxamide
CID 136553112
1-[3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155915351
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone (CID 154793551) is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone is CN1C[C@@H](CC(=O)N2CCN(CCc3cnccn3)CC2)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is HXPCAINWRXMCKH-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-20-12-14(16(23)13-20)10-17(24)22-8-6-21(7-9-22)5-2-15-11-18-3-4-19-15/h3-4,11,14,16,23H,2,5-10,12-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone?
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).