8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

C20H26N8O3 — CID 126566161

IUPAC8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILESC=N/C(=C\N=C(/C)CNC1CCC2(CC1)CCN(C1=CC(=O)OC1)C2=O)n1cnnn1
InChIInChI=1S/C20H26N8O3/c1-14(22-11-17(21-2)28-13-24-25-26-28)10-23-15-3-5-20(6-4-15)7-8-27(19(20)30)16-9-18(29)31-12-16/h9,11,13,15,23H,2-8,10,12H2,1H3/b17-11+,22-14+
InChIKeyXFBIZONXSISGTJ-QSDVZGOQSA-N
MW426.48 g/mol
LogP0.78
Rot. Bonds7

About 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 126566161) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID126566161
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILESC=N/C(=C\N=C(/C)CNC1CCC2(CC1)CCN(C1=CC(=O)OC1)C2=O)n1cnnn1
InChIInChI=1S/C20H26N8O3/c1-14(22-11-17(21-2)28-13-24-25-26-28)10-23-15-3-5-20(6-4-15)7-8-27(19(20)30)16-9-18(29)31-12-16/h9,11,13,15,23H,2-8,10,12H2,1H3/b17-11+,22-14+
InChIKeyXFBIZONXSISGTJ-QSDVZGOQSA-N
XLogP0.78
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (CID 126566161) is 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is C=N/C(=C\N=C(/C)CNC1CCC2(CC1)CCN(C1=CC(=O)OC1)C2=O)n1cnnn1.
What is the InChIKey of 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is XFBIZONXSISGTJ-QSDVZGOQSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-14(22-11-17(21-2)28-13-24-25-26-28)10-23-15-3-5-20(6-4-15)7-8-27(19(20)30)16-9-18(29)31-12-16/h9,11,13,15,23H,2-8,10,12H2,1H3/b17-11+,22-14+.
What are the key properties of 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 426.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(E)-2-(methylideneamino)-2-(tetrazol-1-yl)ethenyl]iminopropylamino]-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 126566161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).