8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

C21H27IN6O3 — CID 144882894

IUPAC8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILES[H]/N=N/I=C/Nc1ccc(CNC2CCC3(CC2)CCN(C2=C(C)C(=O)OC2)C3=O)cn1
InChIInChI=1S/C21H27IN6O3/c1-14-17(12-31-19(14)29)28-9-8-21(20(28)30)6-4-16(5-7-21)24-10-15-2-3-18(25-11-15)26-13-22-27-23/h2-3,11,13,16,23-24H,4-10,12H2,1H3,(H,25,26)/b27-23+
InChIKeyRMJHBTOMGGEFIS-SLEBQGDGSA-N
MW538.39 g/mol
LogP3.25
Rot. Bonds7

About 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one

8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 144882894) has the molecular formula C21H27IN6O3 and a molecular weight of 538.39 g/mol. Its IUPAC name is 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID144882894
Molecular FormulaC21H27IN6O3
Molecular Weight538.39 g/mol
Exact Mass538.12
IUPAC Name8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
SMILES[H]/N=N/I=C/Nc1ccc(CNC2CCC3(CC2)CCN(C2=C(C)C(=O)OC2)C3=O)cn1
InChIInChI=1S/C21H27IN6O3/c1-14-17(12-31-19(14)29)28-9-8-21(20(28)30)6-4-16(5-7-21)24-10-15-2-3-18(25-11-15)26-13-22-27-23/h2-3,11,13,16,23-24H,4-10,12H2,1H3,(H,25,26)/b27-23+
InChIKeyRMJHBTOMGGEFIS-SLEBQGDGSA-N
XLogP3.25
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one (CID 144882894) is 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is [H]/N=N/I=C/Nc1ccc(CNC2CCC3(CC2)CCN(C2=C(C)C(=O)OC2)C3=O)cn1.
What is the InChIKey of 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is RMJHBTOMGGEFIS-SLEBQGDGSA-N. The full InChI is InChI=1S/C21H27IN6O3/c1-14-17(12-31-19(14)29)28-9-8-21(20(28)30)6-4-16(5-7-21)24-10-15-2-3-18(25-11-15)26-13-22-27-23/h2-3,11,13,16,23-24H,4-10,12H2,1H3,(H,25,26)/b27-23+.
What are the key properties of 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one?
8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 538.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[(diazenyl-λ3-iodanylidene)methylamino]-3-pyridinyl]methylamino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 144882894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).