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

C9H16N6O — CID 103196489

IUPACN-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C9H16N6O/c10-8(11)14-9(12)15-3-1-2-5-6(15)4-13-7(5)16/h5-6H,1-4H2,(H,13,16)(H5,10,11,12,14)
InChIKeyIRGNMLIALXCUNS-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.60
Rot. Bonds

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

N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (PubChem CID 103196489) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
PubChem CID103196489
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC NameN-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCC2C(=O)NCC21
InChIInChI=1S/C9H16N6O/c10-8(11)14-9(12)15-3-1-2-5-6(15)4-13-7(5)16/h5-6H,1-4H2,(H,13,16)(H5,10,11,12,14)
InChIKeyIRGNMLIALXCUNS-UHFFFAOYSA-N
XLogP-1.60
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
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

(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
N'-(2-methylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 82862660
N-(diaminomethylidene)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 83035538
1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194884
1-(5-aminopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194931
1-(3-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194948
1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194956
N,N-dimethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103195099
5-oxo-N-propyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103195102
N-ethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103195103
N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103195104

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide (CID 103196489) is N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is [H]/N=C(\N=C(N)N)N1CCCC2C(=O)NCC21.
What is the InChIKey of N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
The InChIKey is IRGNMLIALXCUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c10-8(11)14-9(12)15-3-1-2-5-6(15)4-13-7(5)16/h5-6H,1-4H2,(H,13,16)(H5,10,11,12,14).
What are the key properties of N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide?
N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide has a molecular weight of 224.27 g/mol, XLogP of -1.60, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide is sourced from PubChem (CID 103196489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).