4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide

C14H18N4O2 — CID 103194545

IUPAC4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
SMILESNC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H18N4O2/c15-8-3-4-9(13(16)19)11(6-8)18-5-1-2-10-12(18)7-17-14(10)20/h3-4,6,10,12H,1-2,5,7,15H2,(H2,16,19)(H,17,20)
InChIKeyFBRHJZCKGDYTSB-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.08
Rot. Bonds2

About 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide

4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 103194545) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID103194545
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
SMILESNC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H18N4O2/c15-8-3-4-9(13(16)19)11(6-8)18-5-1-2-10-12(18)7-17-14(10)20/h3-4,6,10,12H,1-2,5,7,15H2,(H2,16,19)(H,17,20)
InChIKeyFBRHJZCKGDYTSB-UHFFFAOYSA-N
XLogP0.08
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194527
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196005
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
CID 103196010
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194538

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide (CID 103194545) is 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide is NC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is FBRHJZCKGDYTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-8-3-4-9(13(16)19)11(6-8)18-5-1-2-10-12(18)7-17-14(10)20/h3-4,6,10,12H,1-2,5,7,15H2,(H2,16,19)(H,17,20).
What are the key properties of 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 274.32 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 103194545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).