(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid

C40H43N3O6 — CID 143526739

IUPAC(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
SMILESCCOc1ccc(-c2c(C(=O)N3CCN(Cc4ccccc4)CC3Cc3ccccc3)cc(C)n2-c2cccc(O)c2OC)cc1.O=CO
InChIInChI=1S/C39H41N3O4.CH2O2/c1-4-46-33-20-18-31(19-21-33)37-34(24-28(2)42(37)35-16-11-17-36(43)38(35)45-3)39(44)41-23-22-40(26-30-14-9-6-10-15-30)27-32(41)25-29-12-7-5-8-13-29;2-1-3/h5-21,24,32,43H,4,22-23,25-27H2,1-3H3;1H,(H,2,3)
InChIKeyRHKPYKVAPJZDBJ-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.84
Rot. Bonds10

About (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid

(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid (PubChem CID 143526739) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid.

Molecular Properties

Compound Name(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
PubChem CID143526739
Molecular FormulaC40H43N3O6
Molecular Weight661.80 g/mol
Exact Mass661.32
IUPAC Name(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
SMILESCCOc1ccc(-c2c(C(=O)N3CCN(Cc4ccccc4)CC3Cc3ccccc3)cc(C)n2-c2cccc(O)c2OC)cc1.O=CO
InChIInChI=1S/C39H41N3O4.CH2O2/c1-4-46-33-20-18-31(19-21-33)37-34(24-28(2)42(37)35-16-11-17-36(43)38(35)45-3)39(44)41-23-22-40(26-30-14-9-6-10-15-30)27-32(41)25-29-12-7-5-8-13-29;2-1-3/h5-21,24,32,43H,4,22-23,25-27H2,1-3H3;1H,(H,2,3)
InChIKeyRHKPYKVAPJZDBJ-UHFFFAOYSA-N
XLogP6.84
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid?
The IUPAC name of (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid (CID 143526739) is (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid.
What is the SMILES notation for (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid?
The canonical SMILES for (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid is CCOc1ccc(-c2c(C(=O)N3CCN(Cc4ccccc4)CC3Cc3ccccc3)cc(C)n2-c2cccc(O)c2OC)cc1.O=CO.
What is the InChIKey of (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid?
The InChIKey is RHKPYKVAPJZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O4.CH2O2/c1-4-46-33-20-18-31(19-21-33)37-34(24-28(2)42(37)35-16-11-17-36(43)38(35)45-3)39(44)41-23-22-40(26-30-14-9-6-10-15-30)27-32(41)25-29-12-7-5-8-13-29;2-1-3/h5-21,24,32,43H,4,22-23,25-27H2,1-3H3;1H,(H,2,3).
What are the key properties of (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid?
(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid has a molecular weight of 661.80 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid is sourced from PubChem (CID 143526739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).