(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol

C25H28N2OS2 — CID 11729814

IUPAC(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol
SMILESOC[C@@H](c1ccccc1)N1CC[C@H]2C[C@@H]1c1c([nH]c3ccccc13)C21SCCCS1
InChIInChI=1S/C25H28N2OS2/c28-16-22(17-7-2-1-3-8-17)27-12-11-18-15-21(27)23-19-9-4-5-10-20(19)26-24(23)25(18)29-13-6-14-30-25/h1-5,7-10,18,21-22,26,28H,6,11-16H2/t18-,21+,22-/m0/s1
InChIKeyNAXYQAJRKYIEOY-BWAGFHJFSA-N
MW436.65 g/mol
LogP5.69
Rot. Bonds3

About (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol

(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol (PubChem CID 11729814) has the molecular formula C25H28N2OS2 and a molecular weight of 436.65 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol
PubChem CID11729814
Molecular FormulaC25H28N2OS2
Molecular Weight436.65 g/mol
Exact Mass436.16
IUPAC Name(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol
SMILESOC[C@@H](c1ccccc1)N1CC[C@H]2C[C@@H]1c1c([nH]c3ccccc13)C21SCCCS1
InChIInChI=1S/C25H28N2OS2/c28-16-22(17-7-2-1-3-8-17)27-12-11-18-15-21(27)23-19-9-4-5-10-20(19)26-24(23)25(18)29-13-6-14-30-25/h1-5,7-10,18,21-22,26,28H,6,11-16H2/t18-,21+,22-/m0/s1
InChIKeyNAXYQAJRKYIEOY-BWAGFHJFSA-N
XLogP5.69
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol with MolForge

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Related Compounds

(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
CID 15286848
2-(2-methylazetidin-1-yl)-2-phenylethanol
CID 104549553
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol
CID 10446176
(2R)-2-[(2R,3R)-3-(hydroxymethyl)-2-methylpiperidin-1-yl]-2-phenylethanol
CID 143702380
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one
CID 53348386
(2S)-2-[(2R,5S)-2,5-diphenylpyrrolidin-1-yl]-2-phenylethanol
CID 11089186
phenyl-(3-phenyl-1H-indol-2-yl)methanol
CID 164732515
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
(2R)-2-[(6R)-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanol
CID 10680302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol?
The IUPAC name of (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol (CID 11729814) is (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol.
What is the SMILES notation for (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol?
The canonical SMILES for (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol is OC[C@@H](c1ccccc1)N1CC[C@H]2C[C@@H]1c1c([nH]c3ccccc13)C21SCCCS1.
What is the InChIKey of (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol?
The InChIKey is NAXYQAJRKYIEOY-BWAGFHJFSA-N. The full InChI is InChI=1S/C25H28N2OS2/c28-16-22(17-7-2-1-3-8-17)27-12-11-18-15-21(27)23-19-9-4-5-10-20(19)26-24(23)25(18)29-13-6-14-30-25/h1-5,7-10,18,21-22,26,28H,6,11-16H2/t18-,21+,22-/m0/s1.
What are the key properties of (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol?
(2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol has a molecular weight of 436.65 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[(1'R,12'S)-spiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]-15'-yl]ethanol is sourced from PubChem (CID 11729814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).