methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate

C67H78N4O8Si2 — CID 160775195

IUPACmethyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate
SMILESCOC(=O)C(C)(C)/C=C/c1ccc2c(=O)[nH]c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1.COC(=O)C(C)(C)/C=C/c1ccc2c(=O)n(C)c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1
InChIInChI=1S/C34H40N2O4Si.C33H38N2O4Si/c1-24(40-41(33(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27)30-35-29-23-25(19-20-28(29)31(37)36(30)7)21-22-34(5,6)32(38)39-8;1-23(39-40(32(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26)29-34-28-22-24(18-19-27(28)30(36)35-29)20-21-33(5,6)31(37)38-7/h9-24H,1-8H3;8-23H,1-7H3,(H,34,35,36)/b22-21+;21-20+/t24-;23-/m11/s1
InChIKeyRZVTWIHBZQYEML-JFUJZZGKSA-N
MW1123.55 g/mol
LogP11.56
Rot. Bonds16

About methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate

methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate (PubChem CID 160775195) has the molecular formula C67H78N4O8Si2 and a molecular weight of 1123.55 g/mol. Its IUPAC name is methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate
PubChem CID160775195
Molecular FormulaC67H78N4O8Si2
Molecular Weight1123.55 g/mol
Exact Mass1122.54
IUPAC Namemethyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate
SMILESCOC(=O)C(C)(C)/C=C/c1ccc2c(=O)[nH]c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1.COC(=O)C(C)(C)/C=C/c1ccc2c(=O)n(C)c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1
InChIInChI=1S/C34H40N2O4Si.C33H38N2O4Si/c1-24(40-41(33(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27)30-35-29-23-25(19-20-28(29)31(37)36(30)7)21-22-34(5,6)32(38)39-8;1-23(39-40(32(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26)29-34-28-22-24(18-19-27(28)30(36)35-29)20-21-33(5,6)31(37)38-7/h9-24H,1-8H3;8-23H,1-7H3,(H,34,35,36)/b22-21+;21-20+/t24-;23-/m11/s1
InChIKeyRZVTWIHBZQYEML-JFUJZZGKSA-N
XLogP11.56
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.55
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate?
The IUPAC name of methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate (CID 160775195) is methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate?
The canonical SMILES for methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate is COC(=O)C(C)(C)/C=C/c1ccc2c(=O)[nH]c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1.COC(=O)C(C)(C)/C=C/c1ccc2c(=O)n(C)c([C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2c1.
What is the InChIKey of methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate?
The InChIKey is RZVTWIHBZQYEML-JFUJZZGKSA-N. The full InChI is InChI=1S/C34H40N2O4Si.C33H38N2O4Si/c1-24(40-41(33(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27)30-35-29-23-25(19-20-28(29)31(37)36(30)7)21-22-34(5,6)32(38)39-8;1-23(39-40(32(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26)29-34-28-22-24(18-19-27(28)30(36)35-29)20-21-33(5,6)31(37)38-7/h9-24H,1-8H3;8-23H,1-7H3,(H,34,35,36)/b22-21+;21-20+/t24-;23-/m11/s1.
What are the key properties of methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate?
methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate has a molecular weight of 1123.55 g/mol, XLogP of 11.56, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 160775195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).