4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide

C28H26Cl3N5O2 — CID 42715631

IUPAC4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)C(C)C1
InChIInChI=1S/C28H26Cl3N5O2/c1-17-16-34(14-15-35(17)28(38)33-24-9-5-7-22(30)25(24)31)18(2)26-32-23-8-4-3-6-21(23)27(37)36(26)20-12-10-19(29)11-13-20/h3-13,17-18H,14-16H2,1-2H3,(H,33,38)
InChIKeyIIIWBVLDXIYNOE-UHFFFAOYSA-N
MW570.91 g/mol
LogP6.65
Rot. Bonds4

About 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide

4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42715631) has the molecular formula C28H26Cl3N5O2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID42715631
Molecular FormulaC28H26Cl3N5O2
Molecular Weight570.91 g/mol
Exact Mass569.12
IUPAC Name4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)C(C)C1
InChIInChI=1S/C28H26Cl3N5O2/c1-17-16-34(14-15-35(17)28(38)33-24-9-5-7-22(30)25(24)31)18(2)26-32-23-8-4-3-6-21(23)27(37)36(26)20-12-10-19(29)11-13-20/h3-13,17-18H,14-16H2,1-2H3,(H,33,38)
InChIKeyIIIWBVLDXIYNOE-UHFFFAOYSA-N
XLogP6.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
N-(3-methoxyphenyl)-2-methyl-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714681
3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 3366105
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide (CID 42715631) is 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide is CC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N1CCN(C(=O)Nc2cccc(Cl)c2Cl)C(C)C1.
What is the InChIKey of 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is IIIWBVLDXIYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N5O2/c1-17-16-34(14-15-35(17)28(38)33-24-9-5-7-22(30)25(24)31)18(2)26-32-23-8-4-3-6-21(23)27(37)36(26)20-12-10-19(29)11-13-20/h3-13,17-18H,14-16H2,1-2H3,(H,33,38).
What are the key properties of 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide?
4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 570.91 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42715631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).