2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

C41H47N3O10 — CID 89137589

IUPAC2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO
InChIInChI=1S/C41H47N3O10/c1-50-37-18-26(34-20-36(54-44-34)27-16-28(21-45)32(24-48)29(17-27)22-46)19-38(51-2)39(37)53-14-8-4-3-7-13-52-35-12-11-25(15-30(35)23-47)40-42-33-10-6-5-9-31(33)41(49)43-40/h5-6,9-12,15-19,36,40,42,45-48H,3-4,7-8,13-14,20-24H2,1-2H3,(H,43,49)
InChIKeyQCLDSLPCHPGBBY-UHFFFAOYSA-N
MW741.84 g/mol
LogP5.41
Rot. Bonds18

About 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137589) has the molecular formula C41H47N3O10 and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137589
Molecular FormulaC41H47N3O10
Molecular Weight741.84 g/mol
Exact Mass741.33
IUPAC Name2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO
InChIInChI=1S/C41H47N3O10/c1-50-37-18-26(34-20-36(54-44-34)27-16-28(21-45)32(24-48)29(17-27)22-46)19-38(51-2)39(37)53-14-8-4-3-7-13-52-35-12-11-25(15-30(35)23-47)40-42-33-10-6-5-9-31(33)41(49)43-40/h5-6,9-12,15-19,36,40,42,45-48H,3-4,7-8,13-14,20-24H2,1-2H3,(H,43,49)
InChIKeyQCLDSLPCHPGBBY-UHFFFAOYSA-N
XLogP5.41
TPSA180.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 55.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one 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-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 89137589) is 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.
What is the InChIKey of 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is QCLDSLPCHPGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O10/c1-50-37-18-26(34-20-36(54-44-34)27-16-28(21-45)32(24-48)29(17-27)22-46)19-38(51-2)39(37)53-14-8-4-3-7-13-52-35-12-11-25(15-30(35)23-47)40-42-33-10-6-5-9-31(33)41(49)43-40/h5-6,9-12,15-19,36,40,42,45-48H,3-4,7-8,13-14,20-24H2,1-2H3,(H,43,49).
What are the key properties of 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 741.84 g/mol, XLogP of 5.41, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).