[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C19H24N4O3 — CID 124947723

IUPAC[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(CN(C)C[C@@]2(O)CCN(C(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C19H24N4O3/c1-22(12-15-3-5-16(26-2)6-4-15)13-19(25)7-10-23(14-19)18(24)17-11-20-8-9-21-17/h3-6,8-9,11,25H,7,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyCHQKKGOUUHCIHT-IBGZPJMESA-N
MW356.43 g/mol
LogP1.19
Rot. Bonds6

About [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 124947723) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID124947723
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(CN(C)C[C@@]2(O)CCN(C(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C19H24N4O3/c1-22(12-15-3-5-16(26-2)6-4-15)13-19(25)7-10-23(14-19)18(24)17-11-20-8-9-21-17/h3-6,8-9,11,25H,7,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyCHQKKGOUUHCIHT-IBGZPJMESA-N
XLogP1.19
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 124947723) is [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is COc1ccc(CN(C)C[C@@]2(O)CCN(C(=O)c3cnccn3)C2)cc1.
What is the InChIKey of [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is CHQKKGOUUHCIHT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N4O3/c1-22(12-15-3-5-16(26-2)6-4-15)13-19(25)7-10-23(14-19)18(24)17-11-20-8-9-21-17/h3-6,8-9,11,25H,7,10,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 356.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124947723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).