5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione

C11H16N4O4S — CID 102681209

IUPAC5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C11H16N4O4S/c16-10-9(4-13-11(17)14-10)20(18,19)15-5-7-2-1-3-12-8(7)6-15/h4,7-8,12H,1-3,5-6H2,(H2,13,14,16,17)/t7-,8+/m0/s1
InChIKeyKBKXNTQKSBQWQZ-JGVFFNPUSA-N
MW300.34 g/mol
LogP-1.56
Rot. Bonds2

About 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione

5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 102681209) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID102681209
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c(=O)[nH]1
InChIInChI=1S/C11H16N4O4S/c16-10-9(4-13-11(17)14-10)20(18,19)15-5-7-2-1-3-12-8(7)6-15/h4,7-8,12H,1-3,5-6H2,(H2,13,14,16,17)/t7-,8+/m0/s1
InChIKeyKBKXNTQKSBQWQZ-JGVFFNPUSA-N
XLogP-1.56
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-1H-pyrimidine-2,4-dione
CID 102680188
5-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 133118862
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680979
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione (CID 102681209) is 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c(=O)[nH]1.
What is the InChIKey of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is KBKXNTQKSBQWQZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H16N4O4S/c16-10-9(4-13-11(17)14-10)20(18,19)15-5-7-2-1-3-12-8(7)6-15/h4,7-8,12H,1-3,5-6H2,(H2,13,14,16,17)/t7-,8+/m0/s1.
What are the key properties of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 300.34 g/mol, XLogP of -1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 102681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).