(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C15H21N3O3S — CID 163314129

IUPAC(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(c1ccc(S(C)(=O)=O)cn1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C15H21N3O3S/c1-18(14-4-3-13(9-16-14)22(2,20)21)12-5-10-7-15(19)17-8-11(10)6-12/h3-4,9-12H,5-8H2,1-2H3,(H,17,19)/t10-,11+,12-/m0/s1
InChIKeyARBVGHBAYCYMOL-TUAOUCFPSA-N
MW323.42 g/mol
LogP0.84
Rot. Bonds3

About (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 163314129) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID163314129
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(c1ccc(S(C)(=O)=O)cn1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C15H21N3O3S/c1-18(14-4-3-13(9-16-14)22(2,20)21)12-5-10-7-15(19)17-8-11(10)6-12/h3-4,9-12H,5-8H2,1-2H3,(H,17,19)/t10-,11+,12-/m0/s1
InChIKeyARBVGHBAYCYMOL-TUAOUCFPSA-N
XLogP0.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 163314129) is (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is CN(c1ccc(S(C)(=O)=O)cn1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1.
What is the InChIKey of (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is ARBVGHBAYCYMOL-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-18(14-4-3-13(9-16-14)22(2,20)21)12-5-10-7-15(19)17-8-11(10)6-12/h3-4,9-12H,5-8H2,1-2H3,(H,17,19)/t10-,11+,12-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 323.42 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 163314129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).