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

C8H14N4O — CID 103196490

IUPAC5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C8H14N4O/c9-8(10)12-3-1-2-5-6(12)4-11-7(5)13/h5-6H,1-4H2,(H3,9,10)(H,11,13)
InChIKeyGGKALJVZXRMCJB-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.91
Rot. Bonds

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

5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196490) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound Name5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196490
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C8H14N4O/c9-8(10)12-3-1-2-5-6(12)4-11-7(5)13/h5-6H,1-4H2,(H3,9,10)(H,11,13)
InChIKeyGGKALJVZXRMCJB-UHFFFAOYSA-N
XLogP-0.91
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
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
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide
CID 118122154
(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
CID 167012083
(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
CID 167012728
3-oxo-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine-7-carboxamide
CID 84074602
1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194884
1-(4-aminobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194929
1-(5-aminopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194931
1-(1-aminobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194937
1-(1-aminopentan-3-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194940

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196490) is 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is [H]/N=C(\N)N1CCCC2C(=O)NCC21.
What is the InChIKey of 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is GGKALJVZXRMCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c9-8(10)12-3-1-2-5-6(12)4-11-7(5)13/h5-6H,1-4H2,(H3,9,10)(H,11,13).
What are the key properties of 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 182.23 g/mol, XLogP of -0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).