dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

C26H29N3O7 — CID 5309161

IUPACdimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C26H29N3O7/c1-4-36-26(33)28-11-9-19(10-12-28)29-22(20-7-5-6-8-21(20)23(29)30)27-18-14-16(24(31)34-2)13-17(15-18)25(32)35-3/h5-8,13-15,19,22,27H,4,9-12H2,1-3H3
InChIKeyQUKXYMAZRNWVIN-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.45
Rot. Bonds6

About dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 5309161) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
PubChem CID5309161
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Namedimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C26H29N3O7/c1-4-36-26(33)28-11-9-19(10-12-28)29-22(20-7-5-6-8-21(20)23(29)30)27-18-14-16(24(31)34-2)13-17(15-18)25(32)35-3/h5-8,13-15,19,22,27H,4,9-12H2,1-3H3
InChIKeyQUKXYMAZRNWVIN-UHFFFAOYSA-N
XLogP3.45
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

Methyl 3-{[(2-{1-[(3,5-dimethylanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]methyl}benzoate
CID 2814472
Methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
Dimethyl 5-{[(1-benzoyl-3-oxo-2-piperazinyl)acetyl]amino}isophthalate
CID 2979988
ethyl 4-(1-anilino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 9550872
Ethyl 3-[3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamido]benzoate
CID 16022496
Ethyl 3-[(1-benzoyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]benzoate
CID 16029918
(1,3-Dioxoisoindol-2-yl)methyl 3-acetamidobenzoate
CID 7842498
1,3-Dimethyl 5-({2-[2-(morpholin-4-YL)ethyl]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)benzene-1,3-dicarboxylate
CID 5307810
Methyl 2-(4-(propylcarbamoyl)phenylcarbamoyl)isoindoline-5-carboxylate
CID 57509896
Ethyl 3-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 89626931
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-1-carboxamide
CID 89626948
3-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propionylamino]-benzoic acid ethyl ester
CID 651238

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (CID 5309161) is dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1.
What is the InChIKey of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is QUKXYMAZRNWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-4-36-26(33)28-11-9-19(10-12-28)29-22(20-7-5-6-8-21(20)23(29)30)27-18-14-16(24(31)34-2)13-17(15-18)25(32)35-3/h5-8,13-15,19,22,27H,4,9-12H2,1-3H3.
What are the key properties of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5309161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).