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

C25H31N3O7 — CID 15411819

IUPACdiethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCCC3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C25H31N3O7/c1-3-33-24(31)21-17-10-8-16(9-11-18(17)22(23(21)26)25(32)34-4-2)14-19(29)27-35-15-20(30)28-12-6-5-7-13-28/h8-11H,3-7,12-15,26H2,1-2H3,(H,27,29)
InChIKeySZUKPIVIUSQPPW-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.33
Rot. Bonds9

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

diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate (PubChem CID 15411819) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
PubChem CID15411819
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Namediethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCCC3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C25H31N3O7/c1-3-33-24(31)21-17-10-8-16(9-11-18(17)22(23(21)26)25(32)34-4-2)14-19(29)27-35-15-20(30)28-12-6-5-7-13-28/h8-11H,3-7,12-15,26H2,1-2H3,(H,27,29)
InChIKeySZUKPIVIUSQPPW-UHFFFAOYSA-N
XLogP2.33
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.33
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-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate (CID 15411819) is diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N3CCCCC3)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
The InChIKey is SZUKPIVIUSQPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-3-33-24(31)21-17-10-8-16(9-11-18(17)22(23(21)26)25(32)34-4-2)14-19(29)27-35-15-20(30)28-12-6-5-7-13-28/h8-11H,3-7,12-15,26H2,1-2H3,(H,27,29).
What are the key properties of diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-oxo-2-[(2-oxo-2-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate has a molecular weight of 485.54 g/mol, XLogP of 2.33, 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-piperidin-1-ylethoxy)amino]ethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).