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

C11H20N4O — CID 103196493

IUPAC5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESCCC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H20N4O/c1-2-5-13-11(12)15-6-3-4-8-9(15)7-14-10(8)16/h8-9H,2-7H2,1H3,(H2,12,13)(H,14,16)
InChIKeyDZMPJYCVUYCDPV-UHFFFAOYSA-N
MW224.31 g/mol
LogP-0.08
Rot. Bonds2

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

5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196493) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound Name5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196493
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESCCC/N=C(\N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H20N4O/c1-2-5-13-11(12)15-6-3-4-8-9(15)7-14-10(8)16/h8-9H,2-7H2,1H3,(H2,12,13)(H,14,16)
InChIKeyDZMPJYCVUYCDPV-UHFFFAOYSA-N
XLogP-0.08
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-0.08
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 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196493) is 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is CCC/N=C(\N)N1CCCC2C(=O)NCC21.
What is the InChIKey of 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is DZMPJYCVUYCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-2-5-13-11(12)15-6-3-4-8-9(15)7-14-10(8)16/h8-9H,2-7H2,1H3,(H2,12,13)(H,14,16).
What are the key properties of 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 224.31 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N'-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).