2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

C43H51N3O11 — CID 89137625

IUPAC2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2
InChIInChI=1S/C43H51N3O11/c1-52-32-10-11-35-33(20-32)43(51)45-42(44-35)26-9-12-37(31(15-26)24-49)55-13-7-5-4-6-8-14-56-41-39(53-2)18-27(19-40(41)54-3)36-21-38(57-46-36)28-16-29(22-47)34(25-50)30(17-28)23-48/h9-12,15-20,38,42,44,47-50H,4-8,13-14,21-25H2,1-3H3,(H,45,51)
InChIKeyHTCSSIVCHQEZOT-UHFFFAOYSA-N
MW785.89 g/mol
LogP5.81
Rot. Bonds20

About 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137625) has the molecular formula C43H51N3O11 and a molecular weight of 785.89 g/mol. Its IUPAC name is 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137625
Molecular FormulaC43H51N3O11
Molecular Weight785.89 g/mol
Exact Mass785.35
IUPAC Name2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2
InChIInChI=1S/C43H51N3O11/c1-52-32-10-11-35-33(20-32)43(51)45-42(44-35)26-9-12-37(31(15-26)24-49)55-13-7-5-4-6-8-14-56-41-39(53-2)18-27(19-40(41)54-3)36-21-38(57-46-36)28-16-29(22-47)34(25-50)30(17-28)23-48/h9-12,15-20,38,42,44,47-50H,4-8,13-14,21-25H2,1-3H3,(H,45,51)
InChIKeyHTCSSIVCHQEZOT-UHFFFAOYSA-N
XLogP5.81
TPSA189.79 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500785.89
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)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-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 89137625) is 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2.
What is the InChIKey of 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is HTCSSIVCHQEZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O11/c1-52-32-10-11-35-33(20-32)43(51)45-42(44-35)26-9-12-37(31(15-26)24-49)55-13-7-5-4-6-8-14-56-41-39(53-2)18-27(19-40(41)54-3)36-21-38(57-46-36)28-16-29(22-47)34(25-50)30(17-28)23-48/h9-12,15-20,38,42,44,47-50H,4-8,13-14,21-25H2,1-3H3,(H,45,51).
What are the key properties of 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 785.89 g/mol, XLogP of 5.81, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).