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

C22H27N3O8 — CID 24761106

IUPACoxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)20(24)23-10-8-22(9-11-23)14-16-6-4-5-7-21-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyROCQKUINMYAXAR-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.22
Rot. Bonds6

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

oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 24761106) has the molecular formula C22H27N3O8 and a molecular weight of 461.47 g/mol. Its IUPAC name is oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameoxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID24761106
Molecular FormulaC22H27N3O8
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Nameoxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)20(24)23-10-8-22(9-11-23)14-16-6-4-5-7-21-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyROCQKUINMYAXAR-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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Frequently Asked Questions

What is the IUPAC name of oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 24761106) is oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ROCQKUINMYAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C2H2O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)20(24)23-10-8-22(9-11-23)14-16-6-4-5-7-21-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
oxalic acid;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)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;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 24761106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).