(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide

C17H27N3O3S — CID 97421531

IUPAC(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
SMILESCc1cccc(COC[C@@]23CCC[C@@H]2CN(S(=O)(=O)N(C)C)C3)n1
InChIInChI=1S/C17H27N3O3S/c1-14-6-4-8-16(18-14)11-23-13-17-9-5-7-15(17)10-20(12-17)24(21,22)19(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMZMIPSCFLKNWJU-WBVHZDCISA-N
MW353.49 g/mol
LogP1.82
Rot. Bonds6

About (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide

(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide (PubChem CID 97421531) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide.

Molecular Properties

Compound Name(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
PubChem CID97421531
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
SMILESCc1cccc(COC[C@@]23CCC[C@@H]2CN(S(=O)(=O)N(C)C)C3)n1
InChIInChI=1S/C17H27N3O3S/c1-14-6-4-8-16(18-14)11-23-13-17-9-5-7-15(17)10-20(12-17)24(21,22)19(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMZMIPSCFLKNWJU-WBVHZDCISA-N
XLogP1.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide with MolForge

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Related Compounds

(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
CID 688213
(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
CID 688211
2,6-Bis(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine
CID 500120
(3S,5S)-N,N-dimethyl-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonane-7-sulfonamide
CID 97419858
(3R,5S)-N,N-dimethyl-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonane-7-sulfonamide
CID 97420022
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
CID 97421484
(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97421577
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421578
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 97421579
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
CID 97421580
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97421581
(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97423244

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide (CID 97421531) is (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide.
What is the SMILES notation for (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The canonical SMILES for (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide is Cc1cccc(COC[C@@]23CCC[C@@H]2CN(S(=O)(=O)N(C)C)C3)n1.
What is the InChIKey of (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The InChIKey is MZMIPSCFLKNWJU-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14-6-4-8-16(18-14)11-23-13-17-9-5-7-15(17)10-20(12-17)24(21,22)19(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide is sourced from PubChem (CID 97421531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).