8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

C22H32N6O3 — CID 135212238

IUPAC8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILESC=CN(N=C)/C(N)=C/C=C(\N)CNC1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O
InChIInChI=1S/C22H32N6O3/c1-4-28(25-3)19(24)6-5-16(23)13-26-17-7-9-22(10-8-17)11-12-27(21(22)30)18-14-31-20(29)15(18)2/h4-6,17,26H,1,3,7-14,23-24H2,2H3/b16-5-,19-6+
InChIKeyIJZGMCFLLSQENJ-VWVMMPOQSA-N
MW428.54 g/mol
LogP1.27
Rot. Bonds8

About 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 135212238) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID135212238
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILESC=CN(N=C)/C(N)=C/C=C(\N)CNC1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O
InChIInChI=1S/C22H32N6O3/c1-4-28(25-3)19(24)6-5-16(23)13-26-17-7-9-22(10-8-17)11-12-27(21(22)30)18-14-31-20(29)15(18)2/h4-6,17,26H,1,3,7-14,23-24H2,2H3/b16-5-,19-6+
InChIKeyIJZGMCFLLSQENJ-VWVMMPOQSA-N
XLogP1.27
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (CID 135212238) is 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is C=CN(N=C)/C(N)=C/C=C(\N)CNC1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O.
What is the InChIKey of 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is IJZGMCFLLSQENJ-VWVMMPOQSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-4-28(25-3)19(24)6-5-16(23)13-26-17-7-9-22(10-8-17)11-12-27(21(22)30)18-14-31-20(29)15(18)2/h4-6,17,26H,1,3,7-14,23-24H2,2H3/b16-5-,19-6+.
What are the key properties of 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 428.54 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2Z,4E)-2,5-diamino-5-[ethenyl-(methylideneamino)amino]penta-2,4-dienyl]amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 135212238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).