[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C18H21N3O3 — CID 29357961

IUPAC[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-12-10-20-14(11-19-12)18(22)21-8-4-5-15(21)13-6-7-16(23-2)17(9-13)24-3/h6-7,9-11,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeyRSVSIWYAWNHNNF-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds4

About [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 29357961) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID29357961
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-12-10-20-14(11-19-12)18(22)21-8-4-5-15(21)13-6-7-16(23-2)17(9-13)24-3/h6-7,9-11,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeyRSVSIWYAWNHNNF-HNNXBMFYSA-N
XLogP2.78
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 56810913
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 51597301
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587857
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 29357961) is [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is COc1ccc([C@@H]2CCCN2C(=O)c2cnc(C)cn2)cc1OC.
What is the InChIKey of [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is RSVSIWYAWNHNNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-10-20-14(11-19-12)18(22)21-8-4-5-15(21)13-6-7-16(23-2)17(9-13)24-3/h6-7,9-11,15H,4-5,8H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 29357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).