methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate

C22H22ClN3O3 — CID 53200415

IUPACmethyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCC(C)CC3)nc2c1
InChIInChI=1S/C22H22ClN3O3/c1-14-8-10-25(11-9-14)22-24-19-12-15(21(28)29-2)6-7-18(19)20(27)26(22)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyHCNATLLKWIRLNZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.06
Rot. Bonds3

About methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate

methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate (PubChem CID 53200415) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
PubChem CID53200415
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Namemethyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCC(C)CC3)nc2c1
InChIInChI=1S/C22H22ClN3O3/c1-14-8-10-25(11-9-14)22-24-19-12-15(21(28)29-2)6-7-18(19)20(27)26(22)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyHCNATLLKWIRLNZ-UHFFFAOYSA-N
XLogP4.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate (CID 53200415) is methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCC(C)CC3)nc2c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is HCNATLLKWIRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-8-10-25(11-9-14)22-24-19-12-15(21(28)29-2)6-7-18(19)20(27)26(22)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate?
methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53200415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).