N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide

C14H24N4O2 — CID 80594653

IUPACN'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide
SMILESCC1CN2CCCCC2CN1C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C14H24N4O2/c1-10-8-17-7-3-2-4-11(17)9-18(10)13(19)14(5-6-14)12(15)16-20/h10-11,20H,2-9H2,1H3,(H2,15,16)
InChIKeyPKNZQPHPHUHGAQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.60
Rot. Bonds2

About N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide

N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide (PubChem CID 80594653) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide
PubChem CID80594653
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC NameN'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide
SMILESCC1CN2CCCCC2CN1C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C14H24N4O2/c1-10-8-17-7-3-2-4-11(17)9-18(10)13(19)14(5-6-14)12(15)16-20/h10-11,20H,2-9H2,1H3,(H2,15,16)
InChIKeyPKNZQPHPHUHGAQ-UHFFFAOYSA-N
XLogP0.60
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-N'-hydroxycyclobutane-1-carboximidamide
CID 80594478
1-[1-(N'-hydroxycarbamimidoyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxamide
CID 80597551
1-[1-(N'-hydroxycarbamimidoyl)cyclobutanecarbonyl]-6-methylpiperidine-3-carboxamide
CID 80597477
1-[1-(N'-hydroxycarbamimidoyl)cyclopentanecarbonyl]-6-methylpiperidine-3-carboxamide
CID 76921739
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopentane-1-carbonitrile
CID 78992349
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanimidamide
CID 79925192
(4-aminooxan-4-yl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115295148
[1-(aminomethyl)cyclopentyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938244
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
CID 78992321
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
1-(2,4-dimethylpiperidine-1-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 76939914

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide?
The IUPAC name of N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide (CID 80594653) is N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide is CC1CN2CCCCC2CN1C(=O)C1(C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide?
The InChIKey is PKNZQPHPHUHGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10-8-17-7-3-2-4-11(17)9-18(10)13(19)14(5-6-14)12(15)16-20/h10-11,20H,2-9H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide?
N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide has a molecular weight of 280.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopropane-1-carboximidamide is sourced from PubChem (CID 80594653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).