2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C41H44ClN3O3Si — CID 140705498

IUPAC2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3C=C(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C41H44ClN3O3Si/c1-28(2)43-38(46)27-45-39(31-13-12-14-33(42)25-31)44-37-20-19-30(26-36(37)40(45)47)32-23-29(24-32)21-22-48-49(41(3,4)5,34-15-8-6-9-16-34)35-17-10-7-11-18-35/h6-20,23,25-26,28,32H,21-22,24,27H2,1-5H3,(H,43,46)
InChIKeyQHIOJVOHGBPYHG-UHFFFAOYSA-N
MW690.36 g/mol
LogP7.62
Rot. Bonds11

About 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 140705498) has the molecular formula C41H44ClN3O3Si and a molecular weight of 690.36 g/mol. Its IUPAC name is 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID140705498
Molecular FormulaC41H44ClN3O3Si
Molecular Weight690.36 g/mol
Exact Mass689.28
IUPAC Name2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3C=C(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C41H44ClN3O3Si/c1-28(2)43-38(46)27-45-39(31-13-12-14-33(42)25-31)44-37-20-19-30(26-36(37)40(45)47)32-23-29(24-32)21-22-48-49(41(3,4)5,34-15-8-6-9-16-34)35-17-10-7-11-18-35/h6-20,23,25-26,28,32H,21-22,24,27H2,1-5H3,(H,43,46)
InChIKeyQHIOJVOHGBPYHG-UHFFFAOYSA-N
XLogP7.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.36
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 140705498) is 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3C=C(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O.
What is the InChIKey of 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is QHIOJVOHGBPYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN3O3Si/c1-28(2)43-38(46)27-45-39(31-13-12-14-33(42)25-31)44-37-20-19-30(26-36(37)40(45)47)32-23-29(24-32)21-22-48-49(41(3,4)5,34-15-8-6-9-16-34)35-17-10-7-11-18-35/h6-20,23,25-26,28,32H,21-22,24,27H2,1-5H3,(H,43,46).
What are the key properties of 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 690.36 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 140705498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).