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

C13H22N4O — CID 103196492

IUPACN'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESN/C(=N\C1CCCC1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H22N4O/c14-13(16-9-4-1-2-5-9)17-7-3-6-10-11(17)8-15-12(10)18/h9-11H,1-8H2,(H2,14,16)(H,15,18)
InChIKeyINVOGAJSQJLEFC-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.45
Rot. Bonds1

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

N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196492) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196492
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILESN/C(=N\C1CCCC1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H22N4O/c14-13(16-9-4-1-2-5-9)17-7-3-6-10-11(17)8-15-12(10)18/h9-11H,1-8H2,(H2,14,16)(H,15,18)
InChIKeyINVOGAJSQJLEFC-UHFFFAOYSA-N
XLogP0.45
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.45
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

N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
5-oxo-N'-propan-2-yl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103196495
N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
CID 103197557
N'-cyclohexyl-2-cyclopentylpyrrolidine-1-carboximidamide
CID 62361646
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
N'-cyclopentyl-2-methyl-3-oxopiperazine-1-carboximidamide
CID 63606772
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196492) is N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is N/C(=N\C1CCCC1)N1CCCC2C(=O)NCC21.
What is the InChIKey of N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is INVOGAJSQJLEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-13(16-9-4-1-2-5-9)17-7-3-6-10-11(17)8-15-12(10)18/h9-11H,1-8H2,(H2,14,16)(H,15,18).
What are the key properties of N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 250.35 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).