6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C38H42N4O10 — CID 143999225

IUPAC6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCC(C)NOc3cc(C4CC(c5cc(OC)c(OC)c(OC)c5)=NO4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C38H42N4O10/c1-21(20-50-30-13-9-23(15-32(30)46-4)37-39-27-11-10-25(44-2)18-26(27)38(43)40-37)41-52-33-14-22(8-12-29(33)45-3)31-19-28(42-51-31)24-16-34(47-5)36(49-7)35(17-24)48-6/h8-18,21,31,37,39,41H,19-20H2,1-7H3,(H,40,43)
InChIKeyYEWDSXFATBEPHY-UHFFFAOYSA-N
MW714.77 g/mol
LogP5.81
Rot. Bonds15

About 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 143999225) has the molecular formula C38H42N4O10 and a molecular weight of 714.77 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID143999225
Molecular FormulaC38H42N4O10
Molecular Weight714.77 g/mol
Exact Mass714.29
IUPAC Name6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCC(C)NOc3cc(C4CC(c5cc(OC)c(OC)c(OC)c5)=NO4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C38H42N4O10/c1-21(20-50-30-13-9-23(15-32(30)46-4)37-39-27-11-10-25(44-2)18-26(27)38(43)40-37)41-52-33-14-22(8-12-29(33)45-3)31-19-28(42-51-31)24-16-34(47-5)36(49-7)35(17-24)48-6/h8-18,21,31,37,39,41H,19-20H2,1-7H3,(H,40,43)
InChIKeyYEWDSXFATBEPHY-UHFFFAOYSA-N
XLogP5.81
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 143999225) is 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCC(C)NOc3cc(C4CC(c5cc(OC)c(OC)c(OC)c5)=NO4)ccc3OC)c(OC)c1)N2.
What is the InChIKey of 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is YEWDSXFATBEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O10/c1-21(20-50-30-13-9-23(15-32(30)46-4)37-39-27-11-10-25(44-2)18-26(27)38(43)40-37)41-52-33-14-22(8-12-29(33)45-3)31-19-28(42-51-31)24-16-34(47-5)36(49-7)35(17-24)48-6/h8-18,21,31,37,39,41H,19-20H2,1-7H3,(H,40,43).
What are the key properties of 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 714.77 g/mol, XLogP of 5.81, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-methoxy-4-[2-[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]amino]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 143999225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).