[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C24H32N2O5 — CID 8543230

IUPAC[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCCC(C)(C)C1CCC(NC(=O)COC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C24H32N2O5/c1-4-24(2,3)17-9-11-18(12-10-17)25-20(27)15-31-22(29)14-26-21(28)13-16-7-5-6-8-19(16)23(26)30/h5-8,17-18H,4,9-15H2,1-3H3,(H,25,27)
InChIKeyCQZCMZJAPIQQRU-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.87
Rot. Bonds7

About [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 8543230) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID8543230
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCCC(C)(C)C1CCC(NC(=O)COC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C24H32N2O5/c1-4-24(2,3)17-9-11-18(12-10-17)25-20(27)15-31-22(29)14-26-21(28)13-16-7-5-6-8-19(16)23(26)30/h5-8,17-18H,4,9-15H2,1-3H3,(H,25,27)
InChIKeyCQZCMZJAPIQQRU-UHFFFAOYSA-N
XLogP2.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9293148
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543022
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543002
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9380576
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9322183
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3525656
2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-[4-(2-methylbutan-2-yl)cyclohexyl]acetamide
CID 47009749
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-propan-2-yloxyacetamide
CID 112686677

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 8543230) is [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is CCC(C)(C)C1CCC(NC(=O)COC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1.
What is the InChIKey of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is CQZCMZJAPIQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-4-24(2,3)17-9-11-18(12-10-17)25-20(27)15-31-22(29)14-26-21(28)13-16-7-5-6-8-19(16)23(26)30/h5-8,17-18H,4,9-15H2,1-3H3,(H,25,27).
What are the key properties of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 428.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 8543230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).