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

C37H40N4O10 — CID 91542393

IUPAC6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCNCOc3cc(C4CC(c5cc(OC)c(OC)c(OC)c5)=NO4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C37H40N4O10/c1-43-24-9-10-26-25(17-24)37(42)40-36(39-26)22-8-12-29(31(14-22)45-3)49-19-38-20-50-32-13-21(7-11-28(32)44-2)30-18-27(41-51-30)23-15-33(46-4)35(48-6)34(16-23)47-5/h7-17,30,36,38-39H,18-20H2,1-6H3,(H,40,42)
InChIKeyPYIAMXDPVFGWRX-UHFFFAOYSA-N
MW700.74 g/mol
LogP5.42
Rot. Bonds15

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

6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 91542393) has the molecular formula C37H40N4O10 and a molecular weight of 700.74 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID91542393
Molecular FormulaC37H40N4O10
Molecular Weight700.74 g/mol
Exact Mass700.27
IUPAC Name6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCNCOc3cc(C4CC(c5cc(OC)c(OC)c(OC)c5)=NO4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C37H40N4O10/c1-43-24-9-10-26-25(17-24)37(42)40-36(39-26)22-8-12-29(31(14-22)45-3)49-19-38-20-50-32-13-21(7-11-28(32)44-2)30-18-27(41-51-30)23-15-33(46-4)35(48-6)34(16-23)47-5/h7-17,30,36,38-39H,18-20H2,1-6H3,(H,40,42)
InChIKeyPYIAMXDPVFGWRX-UHFFFAOYSA-N
XLogP5.42
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 55.42
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 91542393) is 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCNCOc3cc(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-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is PYIAMXDPVFGWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O10/c1-43-24-9-10-26-25(17-24)37(42)40-36(39-26)22-8-12-29(31(14-22)45-3)49-19-38-20-50-32-13-21(7-11-28(32)44-2)30-18-27(41-51-30)23-15-33(46-4)35(48-6)34(16-23)47-5/h7-17,30,36,38-39H,18-20H2,1-6H3,(H,40,42).
What are the key properties of 6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-methoxy-2-[3-methoxy-4-[[[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 700.74 g/mol, XLogP of 5.42, 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-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]methylamino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 91542393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).