[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C13H23N3O4S — CID 138014909

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C13H23N3O4S/c1-21(18,19)16-5-3-15(4-6-16)12(17)13-9-14-8-11(13)2-7-20-10-13/h11,14H,2-10H2,1H3/t11-,13+/m1/s1
InChIKeyIPLLSZCNUSSWRT-YPMHNXCESA-N
MW317.41 g/mol
LogP-1.28
Rot. Bonds2

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 138014909) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID138014909
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C13H23N3O4S/c1-21(18,19)16-5-3-15(4-6-16)12(17)13-9-14-8-11(13)2-7-20-10-13/h11,14H,2-10H2,1H3/t11-,13+/m1/s1
InChIKeyIPLLSZCNUSSWRT-YPMHNXCESA-N
XLogP-1.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 137888583
(3aS,7aS)-N-methyl-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide;hydrochloride
CID 137936151
(3aS,7aS)-N-methyl-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 137936152
(3aS,7aS)-N-[(4-methylpiperidin-4-yl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 137936153
(3aS,7aS)-N-[2-(dimethylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 137936156
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 138010021
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 138010025
4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one
CID 138010076
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-amino-4-ethylpiperidin-1-yl)methanone
CID 138011099
1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone
CID 138014825
(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014836
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylpiperidin-1-yl)methanone
CID 138014882

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 138014909) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is IPLLSZCNUSSWRT-YPMHNXCESA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-21(18,19)16-5-3-15(4-6-16)12(17)13-9-14-8-11(13)2-7-20-10-13/h11,14H,2-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 138014909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).