[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol

C29H33N5O2S — CID 166990292

IUPAC[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCN1c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ccccc4C5)c(CO)n3)c2OCCC12CC2
InChIInChI=1S/C29H33N5O2S/c1-33-27-25(36-15-11-29(33)7-8-29)23(6-12-30-27)37-24-18-31-26(22(19-35)32-24)34-13-9-28(10-14-34)16-20-4-2-3-5-21(20)17-28/h2-6,12,18,35H,7-11,13-17,19H2,1H3
InChIKeyVAWHVFNCAXORKV-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.65
Rot. Bonds4

About [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol

[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (PubChem CID 166990292) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
PubChem CID166990292
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCN1c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ccccc4C5)c(CO)n3)c2OCCC12CC2
InChIInChI=1S/C29H33N5O2S/c1-33-27-25(36-15-11-29(33)7-8-29)23(6-12-30-27)37-24-18-31-26(22(19-35)32-24)34-13-9-28(10-14-34)16-20-4-2-3-5-21(20)17-28/h2-6,12,18,35H,7-11,13-17,19H2,1H3
InChIKeyVAWHVFNCAXORKV-UHFFFAOYSA-N
XLogP4.65
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The IUPAC name of [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (CID 166990292) is [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol.
What is the SMILES notation for [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The canonical SMILES for [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is CN1c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ccccc4C5)c(CO)n3)c2OCCC12CC2.
What is the InChIKey of [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The InChIKey is VAWHVFNCAXORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-33-27-25(36-15-11-29(33)7-8-29)23(6-12-30-27)37-24-18-31-26(22(19-35)32-24)34-13-9-28(10-14-34)16-20-4-2-3-5-21(20)17-28/h2-6,12,18,35H,7-11,13-17,19H2,1H3.
What are the key properties of [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
[6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol has a molecular weight of 515.68 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-methylspiro[2,3-dihydropyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-9-yl)sulfanyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is sourced from PubChem (CID 166990292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).