[5-methyl-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

C30H35N5O2S — CID 166990111

IUPAC[5-methyl-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
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(CO)nc1Sc1ccnc2c1OCCC1(CC1)N2C
InChIInChI=1S/C30H35N5O2S/c1-20-28(38-24-7-13-31-27-25(24)37-16-12-30(8-9-30)34(27)2)33-23(19-36)26(32-20)35-14-10-29(11-15-35)17-21-5-3-4-6-22(21)18-29/h3-7,13,36H,8-12,14-19H2,1-2H3
InChIKeyDQTHTKOBJIHTHW-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.96
Rot. Bonds4

About [5-methyl-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

[5-methyl-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 166990111) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is [5-methyl-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[5-methyl-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 CID166990111
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name[5-methyl-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
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(CO)nc1Sc1ccnc2c1OCCC1(CC1)N2C
InChIInChI=1S/C30H35N5O2S/c1-20-28(38-24-7-13-31-27-25(24)37-16-12-30(8-9-30)34(27)2)33-23(19-36)26(32-20)35-14-10-29(11-15-35)17-21-5-3-4-6-22(21)18-29/h3-7,13,36H,8-12,14-19H2,1-2H3
InChIKeyDQTHTKOBJIHTHW-UHFFFAOYSA-N
XLogP4.96
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-methyl-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 [5-methyl-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 [5-methyl-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 166990111) is [5-methyl-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 [5-methyl-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 [5-methyl-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 Cc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(CO)nc1Sc1ccnc2c1OCCC1(CC1)N2C.
What is the InChIKey of [5-methyl-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 DQTHTKOBJIHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-20-28(38-24-7-13-31-27-25(24)37-16-12-30(8-9-30)34(27)2)33-23(19-36)26(32-20)35-14-10-29(11-15-35)17-21-5-3-4-6-22(21)18-29/h3-7,13,36H,8-12,14-19H2,1-2H3.
What are the key properties of [5-methyl-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?
[5-methyl-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 529.71 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-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 166990111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).