4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C25H33N5O3S — CID 169138795

About 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 169138795) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• PubChem CID: 169138795
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(Cc3c(CO)cnc(C)c3O)nn2)[C@@H](C)C1
• InChI: InChI=1S/C25H33N5O3S/c1-4-20-9-22-23(34-20)5-8-33-25(22)6-7-29(16(2)10-25)12-19-13-30(28-27-19)14-21-18(15-31)11-26-17(3)24(21)32/h9,11,13,16,31-32H,4-8,10,12,14-15H2,1-3H3/t16-,25+/m0/s1
• InChIKey: WUMCWSBOHWVLRY-IVCQMTBJSA-N
• XLogP: 3.30
• TPSA: 96.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The IUPAC name of 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 169138795) is 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

What is the SMILES notation for 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The canonical SMILES for 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(Cc3c(CO)cnc(C)c3O)nn2)[C@@H](C)C1.

What is the InChIKey of 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

The InChIKey is WUMCWSBOHWVLRY-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-4-20-9-22-23(34-20)5-8-33-25(22)6-7-29(16(2)10-25)12-19-13-30(28-27-19)14-21-18(15-31)11-26-17(3)24(21)32/h9,11,13,16,31-32H,4-8,10,12,14-15H2,1-3H3/t16-,25+/m0/s1.

What are the key properties of 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?

4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 483.64 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 169138795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).