N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide

C21H28N8O3 — CID 135212295

IUPACN-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide
SMILESC[C@H]1CC2(CCC(N(C)Cc3ccc(/N=C/N=N/N)nn3)CC2)C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H28N8O3/c1-14-10-21(20(31)29(14)17-9-19(30)32-12-17)7-5-16(6-8-21)28(2)11-15-3-4-18(26-25-15)23-13-24-27-22/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,26)/t14-,16?,21?/m0/s1
InChIKeyXCEGCCHXSCNLQU-DOOHWEDMSA-N
MW440.51 g/mol
LogP1.88
Rot. Bonds6

About N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide

N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide (PubChem CID 135212295) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide.

Molecular Properties

Compound NameN-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide
PubChem CID135212295
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC NameN-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide
SMILESC[C@H]1CC2(CCC(N(C)Cc3ccc(/N=C/N=N/N)nn3)CC2)C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H28N8O3/c1-14-10-21(20(31)29(14)17-9-19(30)32-12-17)7-5-16(6-8-21)28(2)11-15-3-4-18(26-25-15)23-13-24-27-22/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,26)/t14-,16?,21?/m0/s1
InChIKeyXCEGCCHXSCNLQU-DOOHWEDMSA-N
XLogP1.88
TPSA138.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide?
The IUPAC name of N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide (CID 135212295) is N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide.
What is the SMILES notation for N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide?
The canonical SMILES for N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide is C[C@H]1CC2(CCC(N(C)Cc3ccc(/N=C/N=N/N)nn3)CC2)C(=O)N1C1=CC(=O)OC1.
What is the InChIKey of N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide?
The InChIKey is XCEGCCHXSCNLQU-DOOHWEDMSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-14-10-21(20(31)29(14)17-9-19(30)32-12-17)7-5-16(6-8-21)28(2)11-15-3-4-18(26-25-15)23-13-24-27-22/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,26)/t14-,16?,21?/m0/s1.
What are the key properties of N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide?
N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide has a molecular weight of 440.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydrazinylidene-N'-[6-[[methyl-[(3S)-3-methyl-1-oxo-2-(5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-8-yl]amino]methyl]pyridazin-3-yl]methanimidamide is sourced from PubChem (CID 135212295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).