diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate

C24H30N2O8 — CID 15411826

IUPACdiethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC3COC(C)(C)O3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H30N2O8/c1-5-30-22(28)19-16-9-7-14(8-10-17(16)20(21(19)25)23(29)31-6-2)11-18(27)26-33-13-15-12-32-24(3,4)34-15/h7-10,15H,5-6,11-13,25H2,1-4H3,(H,26,27)
InChIKeyIMBJQIROBKYZDU-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.47
Rot. Bonds9

About diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 15411826) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID15411826
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Namediethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC3COC(C)(C)O3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H30N2O8/c1-5-30-22(28)19-16-9-7-14(8-10-17(16)20(21(19)25)23(29)31-6-2)11-18(27)26-33-13-15-12-32-24(3,4)34-15/h7-10,15H,5-6,11-13,25H2,1-4H3,(H,26,27)
InChIKeyIMBJQIROBKYZDU-UHFFFAOYSA-N
XLogP2.47
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 15411826) is diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCC3COC(C)(C)O3)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is IMBJQIROBKYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O8/c1-5-30-22(28)19-16-9-7-14(8-10-17(16)20(21(19)25)23(29)31-6-2)11-18(27)26-33-13-15-12-32-24(3,4)34-15/h7-10,15H,5-6,11-13,25H2,1-4H3,(H,26,27).
What are the key properties of diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 474.51 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).