methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate

C27H30ClN3O3 — CID 118915253

IUPACmethyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CN4CCCCC4)C3)cc2c1=O
InChIInChI=1S/C27H30ClN3O3/c1-34-25(32)17-31-26(20-6-5-7-22(28)14-20)29-24-9-8-19(15-23(24)27(31)33)21-12-18(13-21)16-30-10-3-2-4-11-30/h5-9,14-15,18,21H,2-4,10-13,16-17H2,1H3
InChIKeyZPAINKXLSUGUSS-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.87
Rot. Bonds6

About methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate

methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate (PubChem CID 118915253) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate
PubChem CID118915253
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Namemethyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CN4CCCCC4)C3)cc2c1=O
InChIInChI=1S/C27H30ClN3O3/c1-34-25(32)17-31-26(20-6-5-7-22(28)14-20)29-24-9-8-19(15-23(24)27(31)33)21-12-18(13-21)16-30-10-3-2-4-11-30/h5-9,14-15,18,21H,2-4,10-13,16-17H2,1H3
InChIKeyZPAINKXLSUGUSS-UHFFFAOYSA-N
XLogP4.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate (CID 118915253) is methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate is COC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CN4CCCCC4)C3)cc2c1=O.
What is the InChIKey of methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate?
The InChIKey is ZPAINKXLSUGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-34-25(32)17-31-26(20-6-5-7-22(28)14-20)29-24-9-8-19(15-23(24)27(31)33)21-12-18(13-21)16-30-10-3-2-4-11-30/h5-9,14-15,18,21H,2-4,10-13,16-17H2,1H3.
What are the key properties of methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate?
methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate has a molecular weight of 480.01 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate is sourced from PubChem (CID 118915253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).