(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C16H27N3O4S — CID 97364434

IUPAC(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCC(C)OC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C16H27N3O4S/c1-13(2)23-11-16-6-4-8-22-14(16)5-7-19(10-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyYIMNSVDWEPJQSS-HOCLYGCPSA-N
MW357.48 g/mol
LogP1.40
Rot. Bonds5

About (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97364434) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97364434
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCC(C)OC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C16H27N3O4S/c1-13(2)23-11-16-6-4-8-22-14(16)5-7-19(10-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyYIMNSVDWEPJQSS-HOCLYGCPSA-N
XLogP1.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
[4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131649825
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363157
2-methyl-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879798
3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155976980
(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 95017870
[4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 131653054
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810773

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97364434) is (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CC(C)OC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)c1cn(C)cn1)C2.
What is the InChIKey of (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is YIMNSVDWEPJQSS-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-13(2)23-11-16-6-4-8-22-14(16)5-7-19(10-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 357.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97364434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).