oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C22H27N3O8 — CID 17366212

IUPACoxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-19(27-3)18(26-2)11-16(17)14-22-7-9-23(10-8-22)20(24)15-5-4-6-21-13-15;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySHAFDMBQKZHHCN-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.22
Rot. Bonds6

About oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17366212) has the molecular formula C22H27N3O8 and a molecular weight of 461.47 g/mol. Its IUPAC name is oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID17366212
Molecular FormulaC22H27N3O8
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Nameoxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-19(27-3)18(26-2)11-16(17)14-22-7-9-23(10-8-22)20(24)15-5-4-6-21-13-15;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySHAFDMBQKZHHCN-UHFFFAOYSA-N
XLogP1.22
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122414

Frequently Asked Questions

What is the IUPAC name of oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 17366212) is oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SHAFDMBQKZHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-19(27-3)18(26-2)11-16(17)14-22-7-9-23(10-8-22)20(24)15-5-4-6-21-13-15;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 461.47 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17366212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).