[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

C20H20N4O6 — CID 32799796

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1=O
InChIInChI=1S/C20H20N4O6/c1-3-4-9-24-17(26)8-7-15(22-24)20(29)30-11-16(25)21-12-5-6-13-14(10-12)19(28)23(2)18(13)27/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,25)
InChIKeyVUWLBQNNIVISCX-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.06
Rot. Bonds7

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 32799796) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID32799796
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1=O
InChIInChI=1S/C20H20N4O6/c1-3-4-9-24-17(26)8-7-15(22-24)20(29)30-11-16(25)21-12-5-6-13-14(10-12)19(28)23(2)18(13)27/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,25)
InChIKeyVUWLBQNNIVISCX-UHFFFAOYSA-N
XLogP1.06
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080349
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18084954
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080824
[2-(cyclopentylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080240
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394303
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 32799796) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is VUWLBQNNIVISCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-3-4-9-24-17(26)8-7-15(22-24)20(29)30-11-16(25)21-12-5-6-13-14(10-12)19(28)23(2)18(13)27/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,25).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 32799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).