ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate

C22H25ClN4O3 — CID 41353068

IUPACethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)CC1
InChIInChI=1S/C22H25ClN4O3/c1-3-30-22(29)27-10-8-26(9-11-27)21-24-14(2)20-18(25-21)12-16(13-19(20)28)15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m1/s1
InChIKeySFFVFDRIELVHKI-MRXNPFEDSA-N
MW428.92 g/mol
LogP3.63
Rot. Bonds3

About ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 41353068) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID41353068
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Nameethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)CC1
InChIInChI=1S/C22H25ClN4O3/c1-3-30-22(29)27-10-8-26(9-11-27)21-24-14(2)20-18(25-21)12-16(13-19(20)28)15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m1/s1
InChIKeySFFVFDRIELVHKI-MRXNPFEDSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate 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 ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate (CID 41353068) is ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)CC1.
What is the InChIKey of ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is SFFVFDRIELVHKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-3-30-22(29)27-10-8-26(9-11-27)21-24-14(2)20-18(25-21)12-16(13-19(20)28)15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7R)-7-(4-chlorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 41353068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).