1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C22H31N3O7 — CID 12004523

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H29N3O3.C2H2O4/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2;3-1(4)2(5)6/h5-7,12-13H,8-11,14-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyRHUUCDULERTGHS-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.52
Rot. Bonds7

About 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 12004523) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID12004523
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H29N3O3.C2H2O4/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2;3-1(4)2(5)6/h5-7,12-13H,8-11,14-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyRHUUCDULERTGHS-UHFFFAOYSA-N
XLogP1.52
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.52
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 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 12004523) is 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is RHUUCDULERTGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.C2H2O4/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2;3-1(4)2(5)6/h5-7,12-13H,8-11,14-15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 449.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 12004523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).