3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid

C24H26ClN3O4 — CID 174584943

IUPAC3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid
SMILESCC1(N2CC(=O)N(c3cccc(C(=O)O)c3)CC2=O)CCC(N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O4/c1-23(8-10-24(26,11-9-23)17-5-3-6-18(25)13-17)28-15-20(29)27(14-21(28)30)19-7-2-4-16(12-19)22(31)32/h2-7,12-13H,8-11,14-15,26H2,1H3,(H,31,32)
InChIKeyQQWFPWOMCXAADB-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid

3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid (PubChem CID 174584943) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid
PubChem CID174584943
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid
SMILESCC1(N2CC(=O)N(c3cccc(C(=O)O)c3)CC2=O)CCC(N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O4/c1-23(8-10-24(26,11-9-23)17-5-3-6-18(25)13-17)28-15-20(29)27(14-21(28)30)19-7-2-4-16(12-19)22(31)32/h2-7,12-13H,8-11,14-15,26H2,1H3,(H,31,32)
InChIKeyQQWFPWOMCXAADB-UHFFFAOYSA-N
XLogP3.40
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid with MolForge

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Related Compounds

4-amino-4-(3-chlorophenyl)cyclohexan-1-one
CID 115034262
3-(2,5-dioxopiperazin-1-yl)benzoic acid
CID 82513195
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
1-(3-chlorophenyl)-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-2-one
CID 171676116
3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride
CID 174600050
1-[3-(1-aminocyclopropyl)phenyl]piperazin-2-one
CID 84794590
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490516
3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
CID 91305743
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 61069830
4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one
CID 110873861

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid (CID 174584943) is 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid is CC1(N2CC(=O)N(c3cccc(C(=O)O)c3)CC2=O)CCC(N)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid?
The InChIKey is QQWFPWOMCXAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-23(8-10-24(26,11-9-23)17-5-3-6-18(25)13-17)28-15-20(29)27(14-21(28)30)19-7-2-4-16(12-19)22(31)32/h2-7,12-13H,8-11,14-15,26H2,1H3,(H,31,32).
What are the key properties of 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid?
3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid has a molecular weight of 455.94 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid is sourced from PubChem (CID 174584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).