methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate

C21H20ClN3O3 — CID 50840933

IUPACmethyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C21H20ClN3O3/c1-28-20(27)14-5-10-17-18(13-14)23-21(24-11-3-2-4-12-24)25(19(17)26)16-8-6-15(22)7-9-16/h5-10,13H,2-4,11-12H2,1H3
InChIKeyFIFQOIGQVWHOBL-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.82
Rot. Bonds3

About methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate

methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate (PubChem CID 50840933) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate
PubChem CID50840933
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namemethyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C21H20ClN3O3/c1-28-20(27)14-5-10-17-18(13-14)23-21(24-11-3-2-4-12-24)25(19(17)26)16-8-6-15(22)7-9-16/h5-10,13H,2-4,11-12H2,1H3
InChIKeyFIFQOIGQVWHOBL-UHFFFAOYSA-N
XLogP3.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-chlorophenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 50840907
methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
CID 53200410
methyl 3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 122174668
methyl 3-(3-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200408
methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200415
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
methyl 3-(3,5-dimethoxyphenyl)-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 53200436
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-4-oxoquinazoline-7-carboxylate
CID 53200367
methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate
CID 53200366
N-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 50761101
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
N-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 50761064

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate (CID 50840933) is methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCCCC3)nc2c1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate?
The InChIKey is FIFQOIGQVWHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-20(27)14-5-10-17-18(13-14)23-21(24-11-3-2-4-12-24)25(19(17)26)16-8-6-15(22)7-9-16/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate?
methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate is sourced from PubChem (CID 50840933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).