amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate

C22H32N6O2 — CID 89045724

IUPACamino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C
InChIInChI=1S/C22H32N6O2/c1-6-15-11-17(13(2)25-20(15)29)14(3)26-21(30-24)19-16-7-8-22(4,5)12-18(16)28(27-19)10-9-23/h11H,3,6-10,12,23-24H2,1-2,4-5H3,(H,25,29)/b26-21+
InChIKeyLGSZVPDXUOILFJ-YYADALCUSA-N
MW412.54 g/mol
LogP2.22
Rot. Bonds6

About amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate

amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate (PubChem CID 89045724) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate.

Molecular Properties

Compound Nameamino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
PubChem CID89045724
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nameamino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C
InChIInChI=1S/C22H32N6O2/c1-6-15-11-17(13(2)25-20(15)29)14(3)26-21(30-24)19-16-7-8-22(4,5)12-18(16)28(27-19)10-9-23/h11H,3,6-10,12,23-24H2,1-2,4-5H3,(H,25,29)/b26-21+
InChIKeyLGSZVPDXUOILFJ-YYADALCUSA-N
XLogP2.22
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate with MolForge

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Related Compounds

amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
CID 89062128
amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate
CID 89062156

Frequently Asked Questions

What is the IUPAC name of amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The IUPAC name of amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate (CID 89045724) is amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate.
What is the SMILES notation for amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The canonical SMILES for amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate is C=C(/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C.
What is the InChIKey of amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The InChIKey is LGSZVPDXUOILFJ-YYADALCUSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-6-15-11-17(13(2)25-20(15)29)14(3)26-21(30-24)19-16-7-8-22(4,5)12-18(16)28(27-19)10-9-23/h11H,3,6-10,12,23-24H2,1-2,4-5H3,(H,25,29)/b26-21+.
What are the key properties of amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate has a molecular weight of 412.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate is sourced from PubChem (CID 89045724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).