3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one

C22H23ClN4O4 — CID 29135161

IUPAC3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C22H23ClN4O4/c1-30-19-11-17-18(12-20(19)31-2)24-14-27(22(17)29)13-21(28)26-8-6-25(7-9-26)16-5-3-4-15(23)10-16/h3-5,10-12,14H,6-9,13H2,1-2H3
InChIKeyGRXDSJUKVVVRGS-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one

3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 29135161) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID29135161
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C22H23ClN4O4/c1-30-19-11-17-18(12-20(19)31-2)24-14-27(22(17)29)13-21(28)26-8-6-25(7-9-26)16-5-3-4-15(23)10-16/h3-5,10-12,14H,6-9,13H2,1-2H3
InChIKeyGRXDSJUKVVVRGS-UHFFFAOYSA-N
XLogP2.42
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 29133153
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 38599623
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53368904
6-butyl-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 121063511
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 60556980
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)pyrimidin-4-one
CID 121090524
2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455609
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344
methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one (CID 29135161) is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is GRXDSJUKVVVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-30-19-11-17-18(12-20(19)31-2)24-14-27(22(17)29)13-21(28)26-8-6-25(7-9-26)16-5-3-4-15(23)10-16/h3-5,10-12,14H,6-9,13H2,1-2H3.
What are the key properties of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one?
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 442.90 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 29135161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).