4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid

C23H20N2O7 — CID 177481847

IUPAC4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid
SMILESNC1CCC(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)c(C(=O)O)c4)cc3C2=O)CC1
InChIInChI=1S/C23H20N2O7/c24-13-3-5-14(6-4-13)25-20(27)15-7-1-11(9-17(15)21(25)28)19(26)12-2-8-16(22(29)30)18(10-12)23(31)32/h1-2,7-10,13-14H,3-6,24H2,(H,29,30)(H,31,32)
InChIKeyZJQKJLWSCBWFBV-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid

4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid (PubChem CID 177481847) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid
PubChem CID177481847
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid
SMILESNC1CCC(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)c(C(=O)O)c4)cc3C2=O)CC1
InChIInChI=1S/C23H20N2O7/c24-13-3-5-14(6-4-13)25-20(27)15-7-1-11(9-17(15)21(25)28)19(26)12-2-8-16(22(29)30)18(10-12)23(31)32/h1-2,7-10,13-14H,3-6,24H2,(H,29,30)(H,31,32)
InChIKeyZJQKJLWSCBWFBV-UHFFFAOYSA-N
XLogP2.18
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 51887690
2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 62359996
1-cyclopropylethyl 2-cyclopropyl-1,3-dioxoisoindole-5-carboxylate
CID 75417597
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119631915
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
2-cyclopropyl-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29133038

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid?
The IUPAC name of 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid (CID 177481847) is 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid is NC1CCC(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)c(C(=O)O)c4)cc3C2=O)CC1.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid?
The InChIKey is ZJQKJLWSCBWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c24-13-3-5-14(6-4-13)25-20(27)15-7-1-11(9-17(15)21(25)28)19(26)12-2-8-16(22(29)30)18(10-12)23(31)32/h1-2,7-10,13-14H,3-6,24H2,(H,29,30)(H,31,32).
What are the key properties of 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid?
4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid has a molecular weight of 436.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)-1,3-dioxoisoindole-5-carbonyl]phthalic acid is sourced from PubChem (CID 177481847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).