2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate

C20H25N2O7- — CID 22284416

IUPAC2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
SMILESCOc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1
InChIKeyPAKULHPNXRMUKX-UHFFFAOYSA-M
MW405.43 g/mol
LogP0.48
Rot. Bonds7

About 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate

2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate (PubChem CID 22284416) has the molecular formula C20H25N2O7- and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate.

Molecular Properties

Compound Name2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
PubChem CID22284416
Molecular FormulaC20H25N2O7-
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
SMILESCOc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1
InChIKeyPAKULHPNXRMUKX-UHFFFAOYSA-M
XLogP0.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-[(4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 384217
1-[4-(4-Hydroxy-3,5-dimethoxy-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 655592
3-Methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
3-Methyl-1-[4-(2,4,5-trimethoxy-benzyl)-piperazin-1-yl]-butan-1-one
CID 1203197
3-Methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1529409
Ethyl 1-(2,3,4-trimethoxybenzyl)piperidine-2-carboxylate
CID 659108
2-Ethyl-butyric acid 1,4-bis-(3,4,5-trimethoxy-benzyl)-piperazin-2-ylmethyl ester
CID 10370881
Acetyloxymethyl 2-[2-[acetyloxymethoxycarbonyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetate
CID 44280145
5-morpholin-4-yl-1-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one
CID 73602890
2,3-Piperazinedione, 1-hexyl-4-((2,3,4-trimethoxyphenyl)methyl)-
CID 3060502
2-[2-[Carboxy-[(4-heptoxy-3,5-dimethoxyphenyl)methyl]amino]ethyl-[(4-heptoxy-3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 44280146
2-[2-[Carboxy-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]acetic acid
CID 44280164

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The IUPAC name of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate (CID 22284416) is 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate.
What is the SMILES notation for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The canonical SMILES for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate is COc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC.
What is the InChIKey of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The InChIKey is PAKULHPNXRMUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1.
What are the key properties of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate has a molecular weight of 405.43 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate is sourced from PubChem (CID 22284416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).