N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide

C9H16N4O — CID 103196488

IUPACN'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C9H16N4O/c1-11-9(10)13-4-2-3-6-7(13)5-12-8(6)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyGUSUXGINRKTNGJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.86
Rot. Bonds

About N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide

N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196488) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196488
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C9H16N4O/c1-11-9(10)13-4-2-3-6-7(13)5-12-8(6)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyGUSUXGINRKTNGJ-UHFFFAOYSA-N
XLogP-0.86
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 119031176
rac-(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 122163742
5,7-dimethyl-3a,4,7,7a-tetrahydro-3H-imidazo[4,5-c]pyridin-6-one
CID 142046468
(7S,9S,11S)-5-amino-11-methyl-9-(2-methylpropyl)-1,4,6,8-tetrazatricyclo[5.3.1.04,11]undec-5-en-10-one
CID 166930522
(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
CID 167012083
7-[3-(Aminomethyl)-5-methylhexanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091352
7-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091430
7-(2-Methylpiperidine-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 80078065
(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 82398749
N'-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 82862570
N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 82862659
N'-(2-methylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 82862660

Frequently Asked Questions

What is the IUPAC name of N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196488) is N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is C/N=C(\N)N1CCCC2C(=O)NCC21.
What is the InChIKey of N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is GUSUXGINRKTNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-11-9(10)13-4-2-3-6-7(13)5-12-8(6)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14).
What are the key properties of N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 196.25 g/mol, XLogP of -0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).