3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

C20H25N3O4 — CID 134701706

IUPAC3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-26-18-5-3-14(9-19(18)27-2)4-6-20(25)23-12-15(17(24)13-23)10-16-11-21-7-8-22-16/h3,5,7-9,11,15,17,24H,4,6,10,12-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyBEHFMIFPENVHBV-NVXWUHKLSA-N
MW371.44 g/mol
LogP1.49
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 134701706) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID134701706
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-26-18-5-3-14(9-19(18)27-2)4-6-20(25)23-12-15(17(24)13-23)10-16-11-21-7-8-22-16/h3,5,7-9,11,15,17,24H,4,6,10,12-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyBEHFMIFPENVHBV-NVXWUHKLSA-N
XLogP1.49
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134712291
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 135114354
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
1-[3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155915351
N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 135105073
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
N-[[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924721

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 134701706) is 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BEHFMIFPENVHBV-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-18-5-3-14(9-19(18)27-2)4-6-20(25)23-12-15(17(24)13-23)10-16-11-21-7-8-22-16/h3,5,7-9,11,15,17,24H,4,6,10,12-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134701706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).