(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C15H26N4O3S — CID 172655559

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C15H26N4O3S/c1-17(2)13-5-11-7-19(8-12(11)6-14(13)22-4)23(20,21)15-9-18(3)10-16-15/h9-14H,5-8H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyZUTSNUWGQBMOEN-XJFOESAGSA-N
MW342.47 g/mol
LogP0.40
Rot. Bonds4

About (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172655559) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172655559
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C15H26N4O3S/c1-17(2)13-5-11-7-19(8-12(11)6-14(13)22-4)23(20,21)15-9-18(3)10-16-15/h9-14H,5-8H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyZUTSNUWGQBMOEN-XJFOESAGSA-N
XLogP0.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172660210
(3S,4R)-N,N-dimethyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenyl)pyrrolidin-3-amine
CID 70771130
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661403
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369174
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933353
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide
CID 110126047
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172655559) is (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is ZUTSNUWGQBMOEN-XJFOESAGSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-17(2)13-5-11-7-19(8-12(11)6-14(13)22-4)23(20,21)15-9-18(3)10-16-15/h9-14H,5-8H2,1-4H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 342.47 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172655559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).