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

C41H47N3O9 — CID 89137644

IUPAC2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(C2CC(c3cc(CO)c(CO)c(CO)c3)=NO2)cc1OCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C41H47N3O9/c1-25-7-10-34-32(15-25)41(49)43-40(42-34)27-9-11-36(31(16-27)23-47)51-13-5-3-4-6-14-52-39-19-26(8-12-37(39)50-2)38-20-35(44-53-38)28-17-29(21-45)33(24-48)30(18-28)22-46/h7-12,15-19,38,40,42,45-48H,3-6,13-14,20-24H2,1-2H3,(H,43,49)
InChIKeyOTYPTGAWWOIFKI-UHFFFAOYSA-N
MW725.84 g/mol
LogP5.71
Rot. Bonds17

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

2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137644) has the molecular formula C41H47N3O9 and a molecular weight of 725.84 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137644
Molecular FormulaC41H47N3O9
Molecular Weight725.84 g/mol
Exact Mass725.33
IUPAC Name2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(C2CC(c3cc(CO)c(CO)c(CO)c3)=NO2)cc1OCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C41H47N3O9/c1-25-7-10-34-32(15-25)41(49)43-40(42-34)27-9-11-36(31(16-27)23-47)51-13-5-3-4-6-14-52-39-19-26(8-12-37(39)50-2)38-20-35(44-53-38)28-17-29(21-45)33(24-48)30(18-28)22-46/h7-12,15-19,38,40,42,45-48H,3-6,13-14,20-24H2,1-2H3,(H,43,49)
InChIKeyOTYPTGAWWOIFKI-UHFFFAOYSA-N
XLogP5.71
TPSA171.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-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-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137644) is 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(C2CC(c3cc(CO)c(CO)c(CO)c3)=NO2)cc1OCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is OTYPTGAWWOIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O9/c1-25-7-10-34-32(15-25)41(49)43-40(42-34)27-9-11-36(31(16-27)23-47)51-13-5-3-4-6-14-52-39-19-26(8-12-37(39)50-2)38-20-35(44-53-38)28-17-29(21-45)33(24-48)30(18-28)22-46/h7-12,15-19,38,40,42,45-48H,3-6,13-14,20-24H2,1-2H3,(H,43,49).
What are the key properties of 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 725.84 g/mol, XLogP of 5.71, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).