(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C16H25N3O5S — CID 133114579

IUPAC(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCOc1coc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)cc1=O
InChIInChI=1S/C16H25N3O5S/c1-17(2)25(21,22)19-8-12-4-5-13(9-19)18(7-12)10-14-6-15(20)16(23-3)11-24-14/h6,11-13H,4-5,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyJZDHSSSJPKTOQB-STQMWFEESA-N
MW371.46 g/mol
LogP0.35
Rot. Bonds5

About (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133114579) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133114579
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCOc1coc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)cc1=O
InChIInChI=1S/C16H25N3O5S/c1-17(2)25(21,22)19-8-12-4-5-13(9-19)18(7-12)10-14-6-15(20)16(23-3)11-24-14/h6,11-13H,4-5,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyJZDHSSSJPKTOQB-STQMWFEESA-N
XLogP0.35
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133114579) is (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is COc1coc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)cc1=O.
What is the InChIKey of (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is JZDHSSSJPKTOQB-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-17(2)25(21,22)19-8-12-4-5-13(9-19)18(7-12)10-14-6-15(20)16(23-3)11-24-14/h6,11-13H,4-5,7-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 371.46 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133114579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).