[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

C19H23ClN2O2S — CID 170129428

IUPAC[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccnc1)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C19H23ClN2O2S/c1-13-9-19(5-7-22(13)11-14-3-2-6-21-10-14)17-15(4-8-24-19)16(12-23)18(20)25-17/h2-3,6,10,13,23H,4-5,7-9,11-12H2,1H3/t13-,19+/m0/s1
InChIKeyFPOSRYZBPBFSEJ-ORAYPTAESA-N
MW378.93 g/mol
LogP3.74
Rot. Bonds3

About [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 170129428) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

Compound Name[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
PubChem CID170129428
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccnc1)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C19H23ClN2O2S/c1-13-9-19(5-7-22(13)11-14-3-2-6-21-10-14)17-15(4-8-24-19)16(12-23)18(20)25-17/h2-3,6,10,13,23H,4-5,7-9,11-12H2,1H3/t13-,19+/m0/s1
InChIKeyFPOSRYZBPBFSEJ-ORAYPTAESA-N
XLogP3.74
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane
CID 169139183
[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169140283
2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol
CID 170141207
4-[3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propyl]oxane-4-carbonitrile
CID 170143887
2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
CID 169138418
5,5-diethyl-2-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64860612
(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
CID 170107553
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
CID 170128798
[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 155877610
3-(chloromethyl)-4-(pyridin-3-ylmethyl)thiomorpholine
CID 131052532

Frequently Asked Questions

What is the IUPAC name of [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The IUPAC name of [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 170129428) is [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.
What is the SMILES notation for [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The canonical SMILES for [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is C[C@H]1C[C@@]2(CCN1Cc1cccnc1)OCCc1c2sc(Cl)c1CO.
What is the InChIKey of [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The InChIKey is FPOSRYZBPBFSEJ-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-13-9-19(5-7-22(13)11-14-3-2-6-21-10-14)17-15(4-8-24-19)16(12-23)18(20)25-17/h2-3,6,10,13,23H,4-5,7-9,11-12H2,1H3/t13-,19+/m0/s1.
What are the key properties of [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 378.93 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 170129428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).