(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

C24H30N2O10 — CID 654733

IUPAC(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O6.C2H2O4/c1-27-17-6-5-16(13-18(17)28-2)22(26)24-9-7-23(8-10-24)14-15-11-19(29-3)21(25)20(12-15)30-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDZKRVNAECFULFS-UHFFFAOYSA-N
MW506.51 g/mol
LogP1.54
Rot. Bonds7

About (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 654733) has the molecular formula C24H30N2O10 and a molecular weight of 506.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID654733
Molecular FormulaC24H30N2O10
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O6.C2H2O4/c1-27-17-6-5-16(13-18(17)28-2)22(26)24-9-7-23(8-10-24)14-15-11-19(29-3)21(25)20(12-15)30-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDZKRVNAECFULFS-UHFFFAOYSA-N
XLogP1.54
TPSA155.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 654733) is (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is DZKRVNAECFULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6.C2H2O4/c1-27-17-6-5-16(13-18(17)28-2)22(26)24-9-7-23(8-10-24)14-15-11-19(29-3)21(25)20(12-15)30-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 506.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).