1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H16N4O3S — CID 103194290

IUPAC1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ncccc1S(=O)(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H16N4O3S/c13-11-10(4-1-5-14-11)20(18,19)16-6-2-3-8-9(16)7-15-12(8)17/h1,4-5,8-9H,2-3,6-7H2,(H2,13,14)(H,15,17)
InChIKeyHINFNOLMSVUBNY-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.44
Rot. Bonds2

About 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194290) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194290
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ncccc1S(=O)(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H16N4O3S/c13-11-10(4-1-5-14-11)20(18,19)16-6-2-3-8-9(16)7-15-12(8)17/h1,4-5,8-9H,2-3,6-7H2,(H2,13,14)(H,15,17)
InChIKeyHINFNOLMSVUBNY-UHFFFAOYSA-N
XLogP-0.44
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195192
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine
CID 102725260
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194307
1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197720
1-[(2-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198113
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194265
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
CID 103195778
1-[(5-bromo-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197733
2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide
CID 103194559
1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65318853
(3R,4S)-1-[(2-amino-3-pyridinyl)sulfonyl]pyrrolidine-3,4-diol
CID 107213209

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194290) is 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ncccc1S(=O)(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HINFNOLMSVUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c13-11-10(4-1-5-14-11)20(18,19)16-6-2-3-8-9(16)7-15-12(8)17/h1,4-5,8-9H,2-3,6-7H2,(H2,13,14)(H,15,17).
What are the key properties of 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 296.35 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).