(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

C24H21N3O5 — CID 46793249

IUPAC(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C24H21N3O5/c1-14-21(26-20-7-3-2-6-19(20)25-14)13-32-24(30)15-8-9-17-18(11-15)23(29)27(22(17)28)12-16-5-4-10-31-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3
InChIKeyDMXGPNAGJSGBBJ-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.07
Rot. Bonds5

About (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 46793249) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID46793249
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C24H21N3O5/c1-14-21(26-20-7-3-2-6-19(20)25-14)13-32-24(30)15-8-9-17-18(11-15)23(29)27(22(17)28)12-16-5-4-10-31-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3
InChIKeyDMXGPNAGJSGBBJ-UHFFFAOYSA-N
XLogP3.07
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 27723947
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322757
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 27920828
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793243
N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17296175
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 46793249) is (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is Cc1nc2ccccc2nc1COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is DMXGPNAGJSGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-21(26-20-7-3-2-6-19(20)25-14)13-32-24(30)15-8-9-17-18(11-15)23(29)27(22(17)28)12-16-5-4-10-31-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3.
What are the key properties of (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 46793249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).