[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C18H22N4O3 — CID 125435955

IUPAC[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1cncc(-c2cccc(C(=O)N3CC[C@](O)(CO)C3)c2)n1
InChIInChI=1S/C18H22N4O3/c1-21(2)16-10-19-9-15(20-16)13-4-3-5-14(8-13)17(24)22-7-6-18(25,11-22)12-23/h3-5,8-10,23,25H,6-7,11-12H2,1-2H3/t18-/m1/s1
InChIKeyNVLZUCNFRAQMHS-GOSISDBHSA-N
MW342.40 g/mol
LogP0.78
Rot. Bonds4

About [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 125435955) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID125435955
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1cncc(-c2cccc(C(=O)N3CC[C@](O)(CO)C3)c2)n1
InChIInChI=1S/C18H22N4O3/c1-21(2)16-10-19-9-15(20-16)13-4-3-5-14(8-13)17(24)22-7-6-18(25,11-22)12-23/h3-5,8-10,23,25H,6-7,11-12H2,1-2H3/t18-/m1/s1
InChIKeyNVLZUCNFRAQMHS-GOSISDBHSA-N
XLogP0.78
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-[3-[6-(dimethylamino)pyrazin-2-yl]benzoyl]pyrrolidin-3-yl]acetamide
CID 125445185
(4,4-difluoropiperidin-1-yl)-[4-[6-(dimethylamino)pyrazin-2-yl]phenyl]methanone
CID 122563535
[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 126441007
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 118782589
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
3-[6-(dimethylamino)pyrazin-2-yl]-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 122555880
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 95708619
3-[6-(dimethylamino)pyrazin-2-yl]-N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 125439403
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 166294695

Frequently Asked Questions

What is the IUPAC name of [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 125435955) is [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)c1cncc(-c2cccc(C(=O)N3CC[C@](O)(CO)C3)c2)n1.
What is the InChIKey of [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NVLZUCNFRAQMHS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(2)16-10-19-9-15(20-16)13-4-3-5-14(8-13)17(24)22-7-6-18(25,11-22)12-23/h3-5,8-10,23,25H,6-7,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(dimethylamino)pyrazin-2-yl]phenyl]-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125435955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).