N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

C22H32N6 — CID 111733753

IUPACN'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H32N6/c1-4-23-21(27-12-11-22(16-27)9-5-6-10-22)25-15-19-7-8-20(24-14-19)28-18(3)13-17(2)26-28/h7-8,13-14H,4-6,9-12,15-16H2,1-3H3,(H,23,25)
InChIKeyPZBBIRCBESOTQN-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.62
Rot. Bonds4

About N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733753) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733753
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC NameN'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H32N6/c1-4-23-21(27-12-11-22(16-27)9-5-6-10-22)25-15-19-7-8-20(24-14-19)28-18(3)13-17(2)26-28/h7-8,13-14H,4-6,9-12,15-16H2,1-3H3,(H,23,25)
InChIKeyPZBBIRCBESOTQN-UHFFFAOYSA-N
XLogP3.62
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733753) is N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N1CCC2(CCCC2)C1.
What is the InChIKey of N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is PZBBIRCBESOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-4-23-21(27-12-11-22(16-27)9-5-6-10-22)25-15-19-7-8-20(24-14-19)28-18(3)13-17(2)26-28/h7-8,13-14H,4-6,9-12,15-16H2,1-3H3,(H,23,25).
What are the key properties of N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 380.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).