methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate

C27H24N2O7 — CID 27723947

IUPACmethyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)nc2ccccc2c1C
InChIInChI=1S/C27H24N2O7/c1-15-18-7-3-4-8-21(18)28-22(23(15)27(33)34-2)14-36-26(32)16-9-10-19-20(12-16)25(31)29(24(19)30)13-17-6-5-11-35-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyZKIKEYXHPATMMK-KRWDZBQOSA-N
MW488.50 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate

methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 27723947) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID27723947
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Namemethyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)nc2ccccc2c1C
InChIInChI=1S/C27H24N2O7/c1-15-18-7-3-4-8-21(18)28-22(23(15)27(33)34-2)14-36-26(32)16-9-10-19-20(12-16)25(31)29(24(19)30)13-17-6-5-11-35-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyZKIKEYXHPATMMK-KRWDZBQOSA-N
XLogP3.46
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793249
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322757
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27717310
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
[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-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793243
methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 8925535
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17296175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate (CID 27723947) is methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate is COC(=O)c1c(COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)nc2ccccc2c1C.
What is the InChIKey of methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is ZKIKEYXHPATMMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-15-18-7-3-4-8-21(18)28-22(23(15)27(33)34-2)14-36-26(32)16-9-10-19-20(12-16)25(31)29(24(19)30)13-17-6-5-11-35-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 27723947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).