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

C24H28N2O10 — CID 18558682

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O6.C2H2O4/c1-26-19-11-16(12-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)13-15-4-5-17-18(10-15)30-14-29-17;3-1(4)2(5)6/h4-5,10-12H,6-9,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKVMSVLRUVULGQX-UHFFFAOYSA-N
MW504.49 g/mol
LogP1.55
Rot. Bonds6

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (PubChem CID 18558682) has the molecular formula C24H28N2O10 and a molecular weight of 504.49 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
PubChem CID18558682
Molecular FormulaC24H28N2O10
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O6.C2H2O4/c1-26-19-11-16(12-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)13-15-4-5-17-18(10-15)30-14-29-17;3-1(4)2(5)6/h4-5,10-12H,6-9,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKVMSVLRUVULGQX-UHFFFAOYSA-N
XLogP1.55
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (CID 18558682) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The InChIKey is KVMSVLRUVULGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6.C2H2O4/c1-26-19-11-16(12-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)13-15-4-5-17-18(10-15)30-14-29-17;3-1(4)2(5)6/h4-5,10-12H,6-9,13-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid has a molecular weight of 504.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 18558682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).