[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

C19H28N2O2S — CID 124813304

IUPAC[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN2CC[C@@H]3OCC[C@H](C(=O)N4CCCC4)[C@H]3C2)s1
InChIInChI=1S/C19H28N2O2S/c1-14-4-5-15(24-14)12-20-10-6-18-17(13-20)16(7-11-23-18)19(22)21-8-2-3-9-21/h4-5,16-18H,2-3,6-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyHPZIWDQBGRNJET-KSZLIROESA-N
MW348.51 g/mol
LogP2.91
Rot. Bonds3

About [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124813304) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID124813304
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN2CC[C@@H]3OCC[C@H](C(=O)N4CCCC4)[C@H]3C2)s1
InChIInChI=1S/C19H28N2O2S/c1-14-4-5-15(24-14)12-20-10-6-18-17(13-20)16(7-11-23-18)19(22)21-8-2-3-9-21/h4-5,16-18H,2-3,6-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyHPZIWDQBGRNJET-KSZLIROESA-N
XLogP2.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (CID 124813304) is [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(CN2CC[C@@H]3OCC[C@H](C(=O)N4CCCC4)[C@H]3C2)s1.
What is the InChIKey of [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HPZIWDQBGRNJET-KSZLIROESA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-4-5-15(24-14)12-20-10-6-18-17(13-20)16(7-11-23-18)19(22)21-8-2-3-9-21/h4-5,16-18H,2-3,6-13H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
[(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 348.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124813304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).