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

C12H18N4O3 — CID 103197557

IUPACN'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
SMILESNC(=NO)C1(C(=O)N2CCCC3C(=O)NCC32)CC1
InChIInChI=1S/C12H18N4O3/c13-10(15-19)12(3-4-12)11(18)16-5-1-2-7-8(16)6-14-9(7)17/h7-8,19H,1-6H2,(H2,13,15)(H,14,17)
InChIKeyBNDGNKINEYDKDO-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.75
Rot. Bonds2

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

N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide (PubChem CID 103197557) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
PubChem CID103197557
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
SMILESNC(=NO)C1(C(=O)N2CCCC3C(=O)NCC32)CC1
InChIInChI=1S/C12H18N4O3/c13-10(15-19)12(3-4-12)11(18)16-5-1-2-7-8(16)6-14-9(7)17/h7-8,19H,1-6H2,(H2,13,15)(H,14,17)
InChIKeyBNDGNKINEYDKDO-UHFFFAOYSA-N
XLogP-0.75
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 77065268
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078
N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103196492
5-oxo-N'-propan-2-yl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103196495
1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopentane-1-carbonitrile
CID 103195523
1-(2,3-dimethylpiperidine-1-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 55039947
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
1-(2-ethylpyrrolidine-1-carbonyl)-N'-hydroxycyclobutane-1-carboximidamide
CID 80596852
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'-hydroxy-1-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboximidamide
CID 77099107

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide?
The IUPAC name of 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) is N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide is NC(=NO)C1(C(=O)N2CCCC3C(=O)NCC32)CC1.
What is the InChIKey of N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide?
The InChIKey is BNDGNKINEYDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-10(15-19)12(3-4-12)11(18)16-5-1-2-7-8(16)6-14-9(7)17/h7-8,19H,1-6H2,(H2,13,15)(H,14,17).
What are the key properties of N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide?
N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide has a molecular weight of 266.30 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide is sourced from PubChem (CID 103197557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).