3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile

C21H25N5O2 — CID 133109836

IUPAC3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
SMILESCN(CCO)[C@H]1c2ccccc2C2(CCN(c3nccnc3C#N)CC2)[C@@H]1O
InChIInChI=1S/C21H25N5O2/c1-25(12-13-27)18-15-4-2-3-5-16(15)21(19(18)28)6-10-26(11-7-21)20-17(14-22)23-8-9-24-20/h2-5,8-9,18-19,27-28H,6-7,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyFUOLOTKJUWRFOJ-RBUKOAKNSA-N
MW379.46 g/mol
LogP1.23
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile

3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile (PubChem CID 133109836) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
PubChem CID133109836
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
SMILESCN(CCO)[C@H]1c2ccccc2C2(CCN(c3nccnc3C#N)CC2)[C@@H]1O
InChIInChI=1S/C21H25N5O2/c1-25(12-13-27)18-15-4-2-3-5-16(15)21(19(18)28)6-10-26(11-7-21)20-17(14-22)23-8-9-24-20/h2-5,8-9,18-19,27-28H,6-7,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyFUOLOTKJUWRFOJ-RBUKOAKNSA-N
XLogP1.23
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile (CID 133109836) is 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile is CN(CCO)[C@H]1c2ccccc2C2(CCN(c3nccnc3C#N)CC2)[C@@H]1O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile?
The InChIKey is FUOLOTKJUWRFOJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(12-13-27)18-15-4-2-3-5-16(15)21(19(18)28)6-10-26(11-7-21)20-17(14-22)23-8-9-24-20/h2-5,8-9,18-19,27-28H,6-7,10-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile?
3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxy-1-[2-hydroxyethyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).