3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione

C30H38N2O6Si — CID 66732326

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(C(C)(O)CC#C[Si](C)(C)C)ccc3n(C3CCOCC3)c2=O)cc1OC
InChIInChI=1S/C30H38N2O6Si/c1-30(35,14-7-17-39(4,5)6)22-9-10-25-24(19-22)28(33)31(29(34)32(25)23-12-15-38-16-13-23)20-21-8-11-26(36-2)27(18-21)37-3/h8-11,18-19,23,35H,12-16,20H2,1-6H3
InChIKeyAEYIZQDWJZICOJ-UHFFFAOYSA-N
MW550.73 g/mol
LogP4.06
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione

3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione (PubChem CID 66732326) has the molecular formula C30H38N2O6Si and a molecular weight of 550.73 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione
PubChem CID66732326
Molecular FormulaC30H38N2O6Si
Molecular Weight550.73 g/mol
Exact Mass550.25
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(C(C)(O)CC#C[Si](C)(C)C)ccc3n(C3CCOCC3)c2=O)cc1OC
InChIInChI=1S/C30H38N2O6Si/c1-30(35,14-7-17-39(4,5)6)22-9-10-25-24(19-22)28(33)31(29(34)32(25)23-12-15-38-16-13-23)20-21-8-11-26(36-2)27(18-21)37-3/h8-11,18-19,23,35H,12-16,20H2,1-6H3
InChIKeyAEYIZQDWJZICOJ-UHFFFAOYSA-N
XLogP4.06
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione (CID 66732326) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(C(C)(O)CC#C[Si](C)(C)C)ccc3n(C3CCOCC3)c2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione?
The InChIKey is AEYIZQDWJZICOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6Si/c1-30(35,14-7-17-39(4,5)6)22-9-10-25-24(19-22)28(33)31(29(34)32(25)23-12-15-38-16-13-23)20-21-8-11-26(36-2)27(18-21)37-3/h8-11,18-19,23,35H,12-16,20H2,1-6H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione?
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione has a molecular weight of 550.73 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione is sourced from PubChem (CID 66732326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).