ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate

C25H28N4O4 — CID 92896926

IUPACethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)nc(N3CCC[C@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C25H28N4O4/c1-3-33-24(31)18-10-12-19(13-11-18)26-22(30)16-29-21-9-5-4-8-20(21)23(27-25(29)32)28-14-6-7-17(2)15-28/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeyKNWNBWLYANWFIR-KRWDZBQOSA-N
MW448.52 g/mol
LogP3.45
Rot. Bonds6

About ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate (PubChem CID 92896926) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate
PubChem CID92896926
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nameethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)nc(N3CCC[C@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C25H28N4O4/c1-3-33-24(31)18-10-12-19(13-11-18)26-22(30)16-29-21-9-5-4-8-20(21)23(27-25(29)32)28-14-6-7-17(2)15-28/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeyKNWNBWLYANWFIR-KRWDZBQOSA-N
XLogP3.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-2-[4-(3-methylpiperidin-1-yl)-2-oxoquinazolin-1-yl]acetamide
CID 50834483
N-(3,5-dimethylphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetamide
CID 92896918
2-[4-(3-methylpiperidin-1-yl)-2-oxoquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 50834473
N-(2,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetamide
CID 92896934
N-(2-chloro-4-fluorophenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetamide
CID 92896946
N-(3,4-dimethylphenyl)-2-(2-oxo-4-piperidin-1-ylquinazolin-1-yl)acetamide
CID 50834634
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953
N-(2-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-2-oxoquinazolin-1-yl]acetamide
CID 53129631
ethyl 4-[[2-(3-methylpiperidin-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109175803
ethyl 4-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 18083504
N-(4-acetylphenyl)-2-[4-(cyclopentylamino)-2-oxoquinazolin-1-yl]acetamide
CID 56685620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate (CID 92896926) is ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(=O)nc(N3CCC[C@H](C)C3)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate?
The InChIKey is KNWNBWLYANWFIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-33-24(31)18-10-12-19(13-11-18)26-22(30)16-29-21-9-5-4-8-20(21)23(27-25(29)32)28-14-6-7-17(2)15-28/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,26,30)/t17-/m0/s1.
What are the key properties of ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(3S)-3-methylpiperidin-1-yl]-2-oxoquinazolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92896926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).