[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C20H25N3O6 — CID 8543022

IUPAC[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-4-22(5-2)17(25)11-21(3)18(26)13-29-19(27)12-23-16(24)10-14-8-6-7-9-15(14)20(23)28/h6-9H,4-5,10-13H2,1-3H3
InChIKeyKGKSBPQPNXUPIU-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.08
Rot. Bonds8

About [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 8543022) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID8543022
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-4-22(5-2)17(25)11-21(3)18(26)13-29-19(27)12-23-16(24)10-14-8-6-7-9-15(14)20(23)28/h6-9H,4-5,10-13H2,1-3H3
InChIKeyKGKSBPQPNXUPIU-UHFFFAOYSA-N
XLogP0.08
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543230
[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-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310619
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 65443210
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379046

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 8543022) is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is CCN(CC)C(=O)CN(C)C(=O)COC(=O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is KGKSBPQPNXUPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-4-22(5-2)17(25)11-21(3)18(26)13-29-19(27)12-23-16(24)10-14-8-6-7-9-15(14)20(23)28/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 403.44 g/mol, XLogP of 0.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 8543022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).