diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate

C24H29N3O7 — CID 15411820

IUPACdiethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCC3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H29N3O7/c1-3-32-23(30)20-16-9-7-15(8-10-17(16)21(22(20)25)24(31)33-4-2)13-18(28)26-34-14-19(29)27-11-5-6-12-27/h7-10H,3-6,11-14,25H2,1-2H3,(H,26,28)
InChIKeyHQIOCBCKSVXAEJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.94
Rot. Bonds9

About diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate (PubChem CID 15411820) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
PubChem CID15411820
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Namediethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCC3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C24H29N3O7/c1-3-32-23(30)20-16-9-7-15(8-10-17(16)21(22(20)25)24(31)33-4-2)13-18(28)26-34-14-19(29)27-11-5-6-12-27/h7-10H,3-6,11-14,25H2,1-2H3,(H,26,28)
InChIKeyHQIOCBCKSVXAEJ-UHFFFAOYSA-N
XLogP1.94
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate (CID 15411820) is diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCC3)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The InChIKey is HQIOCBCKSVXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-3-32-23(30)20-16-9-7-15(8-10-17(16)21(22(20)25)24(31)33-4-2)13-18(28)26-34-14-19(29)27-11-5-6-12-27/h7-10H,3-6,11-14,25H2,1-2H3,(H,26,28).
What are the key properties of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate has a molecular weight of 471.51 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).