N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide

C14H21N5O — CID 79937813

IUPACN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
SMILESCC1CN2CCCC2CN1c1ncccc1/C(N)=N/O
InChIInChI=1S/C14H21N5O/c1-10-8-18-7-3-4-11(18)9-19(10)14-12(13(15)17-20)5-2-6-16-14/h2,5-6,10-11,20H,3-4,7-9H2,1H3,(H2,15,17)
InChIKeyDYJHRFZXSPJUKC-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.85
Rot. Bonds2

About N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide

N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide (PubChem CID 79937813) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
PubChem CID79937813
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC NameN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
SMILESCC1CN2CCCC2CN1c1ncccc1/C(N)=N/O
InChIInChI=1S/C14H21N5O/c1-10-8-18-7-3-4-11(18)9-19(10)14-12(13(15)17-20)5-2-6-16-14/h2,5-6,10-11,20H,3-4,7-9H2,1H3,(H2,15,17)
InChIKeyDYJHRFZXSPJUKC-UHFFFAOYSA-N
XLogP0.85
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
CID 136739516
2-(2,5-dimethylpiperidin-1-yl)-N'-hydroxypyridine-3-carboximidamide
CID 77077430
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906851
N'-hydroxy-2-(3-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24698019
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
2-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxypyridine-3-carboximidamide
CID 54980530
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906849
2-[3-(chloromethyl)-2-pyridinyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935024
N'-hydroxy-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carboximidamide
CID 102883716
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
CID 80517230
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridin-2-amine
CID 104540566
2-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxypyridine-3-carboximidamide
CID 77020684

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide (CID 79937813) is N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide is CC1CN2CCCC2CN1c1ncccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide?
The InChIKey is DYJHRFZXSPJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-10-8-18-7-3-4-11(18)9-19(10)14-12(13(15)17-20)5-2-6-16-14/h2,5-6,10-11,20H,3-4,7-9H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide?
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide has a molecular weight of 275.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide is sourced from PubChem (CID 79937813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).