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

C10H18N4O — CID 103196496

IUPACN'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESCC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C10H18N4O/c1-2-12-10(11)14-5-3-4-7-8(14)6-13-9(7)15/h7-8H,2-6H2,1H3,(H2,11,12)(H,13,15)
InChIKeyXQAYKOFZGJEGRX-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.47
Rot. Bonds1

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

N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196496) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196496
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC NameN'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESCC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C10H18N4O/c1-2-12-10(11)14-5-3-4-7-8(14)6-13-9(7)15/h7-8H,2-6H2,1H3,(H2,11,12)(H,13,15)
InChIKeyXQAYKOFZGJEGRX-UHFFFAOYSA-N
XLogP-0.47
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.47
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'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196496) is N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is CC/N=C(\N)N1CCCC2C(=O)NCC21.
What is the InChIKey of N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is XQAYKOFZGJEGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-2-12-10(11)14-5-3-4-7-8(14)6-13-9(7)15/h7-8H,2-6H2,1H3,(H2,11,12)(H,13,15).
What are the key properties of N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 210.28 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).