2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide

C25H31N3O5 — CID 4868928

IUPAC2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C25H31N3O5/c1-4-6-17-13-22(30)32-24-18-7-8-25(2,3)33-19(18)14-20(23(17)24)31-15-21(29)27-9-5-11-28-12-10-26-16-28/h10,12-14,16H,4-9,11,15H2,1-3H3,(H,27,29)
InChIKeyGQJAOXUTBHOMQE-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.63
Rot. Bonds9

About 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 4868928) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID4868928
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C25H31N3O5/c1-4-6-17-13-22(30)32-24-18-7-8-25(2,3)33-19(18)14-20(23(17)24)31-15-21(29)27-9-5-11-28-12-10-26-16-28/h10,12-14,16H,4-9,11,15H2,1-3H3,(H,27,29)
InChIKeyGQJAOXUTBHOMQE-UHFFFAOYSA-N
XLogP3.63
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide 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 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide (CID 4868928) is 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide is CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3.
What is the InChIKey of 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is GQJAOXUTBHOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-6-17-13-22(30)32-24-18-7-8-25(2,3)33-19(18)14-20(23(17)24)31-15-21(29)27-9-5-11-28-12-10-26-16-28/h10,12-14,16H,4-9,11,15H2,1-3H3,(H,27,29).
What are the key properties of 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 453.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 4868928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).