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

C37H39N3O10 — CID 89137651

IUPAC2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4CC(c5cc(CO)c(CO)c(CO)c5)=NO4)ccc3OC)c(CO)c1)N2
InChIInChI=1S/C37H39N3O10/c1-46-27-5-6-30-28(15-27)37(45)39-36(38-30)22-4-7-32(26(11-22)19-43)48-9-10-49-35-14-21(3-8-33(35)47-2)34-16-31(40-50-34)23-12-24(17-41)29(20-44)25(13-23)18-42/h3-8,11-15,34,36,38,41-44H,9-10,16-20H2,1-2H3,(H,39,45)
InChIKeyDJDFWVXCIVOHEQ-UHFFFAOYSA-N
MW685.73 g/mol
LogP3.85
Rot. Bonds14

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

2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137651) has the molecular formula C37H39N3O10 and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137651
Molecular FormulaC37H39N3O10
Molecular Weight685.73 g/mol
Exact Mass685.26
IUPAC Name2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4CC(c5cc(CO)c(CO)c(CO)c5)=NO4)ccc3OC)c(CO)c1)N2
InChIInChI=1S/C37H39N3O10/c1-46-27-5-6-30-28(15-27)37(45)39-36(38-30)22-4-7-32(26(11-22)19-43)48-9-10-49-35-14-21(3-8-33(35)47-2)34-16-31(40-50-34)23-12-24(17-41)29(20-44)25(13-23)18-42/h3-8,11-15,34,36,38,41-44H,9-10,16-20H2,1-2H3,(H,39,45)
InChIKeyDJDFWVXCIVOHEQ-UHFFFAOYSA-N
XLogP3.85
TPSA180.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 89137651) is 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4CC(c5cc(CO)c(CO)c(CO)c5)=NO4)ccc3OC)c(CO)c1)N2.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is DJDFWVXCIVOHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O10/c1-46-27-5-6-30-28(15-27)37(45)39-36(38-30)22-4-7-32(26(11-22)19-43)48-9-10-49-35-14-21(3-8-33(35)47-2)34-16-31(40-50-34)23-12-24(17-41)29(20-44)25(13-23)18-42/h3-8,11-15,34,36,38,41-44H,9-10,16-20H2,1-2H3,(H,39,45).
What are the key properties of 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 685.73 g/mol, XLogP of 3.85, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[2-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]ethoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).