[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C22H30N2O7 — CID 123844956

IUPAC[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(CN2C=CCC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H30N2O7/c25-18-5-4-13-23(18)15-16-7-9-17(10-8-16)22(29)30-14-3-1-2-6-21(28)31-24-19(26)11-12-20(24)27/h4,11-13,16-17,26-27H,1-3,5-10,14-15H2
InChIKeyXVBIQHWEAPEZDH-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.51
Rot. Bonds10

About [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123844956) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123844956
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC(CN2C=CCC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C22H30N2O7/c25-18-5-4-13-23(18)15-16-7-9-17(10-8-16)22(29)30-14-3-1-2-6-21(28)31-24-19(26)11-12-20(24)27/h4,11-13,16-17,26-27H,1-3,5-10,14-15H2
InChIKeyXVBIQHWEAPEZDH-UHFFFAOYSA-N
XLogP2.51
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 123844956) is [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(CCCCCOC(=O)C1CCC(CN2C=CCC2=O)CC1)On1c(O)ccc1O.
What is the InChIKey of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is XVBIQHWEAPEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c25-18-5-4-13-23(18)15-16-7-9-17(10-8-16)22(29)30-14-3-1-2-6-21(28)31-24-19(26)11-12-20(24)27/h4,11-13,16-17,26-27H,1-3,5-10,14-15H2.
What are the key properties of [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2-oxo-3H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123844956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).