1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol

C23H33N3O2 — CID 90727536

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol
SMILESC=C(C)Cc1c(C)c(O)n(CCCN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H33N3O2/c1-18(2)16-21-19(3)22(27)26(23(21)28)11-7-10-24-12-14-25(15-13-24)17-20-8-5-4-6-9-20/h4-6,8-9,27-28H,1,7,10-17H2,2-3H3
InChIKeyWFQCDRFRYOQQSP-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.53
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol (PubChem CID 90727536) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol
PubChem CID90727536
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol
SMILESC=C(C)Cc1c(C)c(O)n(CCCN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H33N3O2/c1-18(2)16-21-19(3)22(27)26(23(21)28)11-7-10-24-12-14-25(15-13-24)17-20-8-5-4-6-9-20/h4-6,8-9,27-28H,1,7,10-17H2,2-3H3
InChIKeyWFQCDRFRYOQQSP-UHFFFAOYSA-N
XLogP3.53
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol (CID 90727536) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol is C=C(C)Cc1c(C)c(O)n(CCCN2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol?
The InChIKey is WFQCDRFRYOQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-18(2)16-21-19(3)22(27)26(23(21)28)11-7-10-24-12-14-25(15-13-24)17-20-8-5-4-6-9-20/h4-6,8-9,27-28H,1,7,10-17H2,2-3H3.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol has a molecular weight of 383.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrole-2,5-diol is sourced from PubChem (CID 90727536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).