ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate

C17H20ClN3O3 — CID 135543495

IUPACethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)11-5-7-21(8-6-11)10-15-19-14-9-12(18)3-4-13(14)16(22)20-15/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20,22)
InChIKeyKCUYMZSUUVLOSL-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.35
Rot. Bonds4

About ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 135543495) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
PubChem CID135543495
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)11-5-7-21(8-6-11)10-15-19-14-9-12(18)3-4-13(14)16(22)20-15/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20,22)
InChIKeyKCUYMZSUUVLOSL-UHFFFAOYSA-N
XLogP2.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate 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

4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(cyclopropanecarbonyl)-N-propylpiperidine-4-carboxamide
CID 135962386
ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084253
ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 134084281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate (CID 135543495) is ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is KCUYMZSUUVLOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-17(23)11-5-7-21(8-6-11)10-15-19-14-9-12(18)3-4-13(14)16(22)20-15/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20,22).
What are the key properties of ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 135543495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).