methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

C26H35BrN4O3S — CID 155035679

IUPACmethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccc(C(C)C)cc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C26H35BrN4O3S/c1-16(2)17-7-8-18-14-26(22(19(18)13-17)30-35(33)25(3,4)5)9-11-31(12-10-26)23-21(24(32)34-6)29-20(27)15-28-23/h7-8,13,15-16,22,30H,9-12,14H2,1-6H3/t22-,35?/m1/s1
InChIKeyGDGLWQOCAWWTMZ-HZSLSTAUSA-N
MW563.56 g/mol
LogP5.08
Rot. Bonds5

About methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (PubChem CID 155035679) has the molecular formula C26H35BrN4O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
PubChem CID155035679
Molecular FormulaC26H35BrN4O3S
Molecular Weight563.56 g/mol
Exact Mass562.16
IUPAC Namemethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccc(C(C)C)cc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C26H35BrN4O3S/c1-16(2)17-7-8-18-14-26(22(19(18)13-17)30-35(33)25(3,4)5)9-11-31(12-10-26)23-21(24(32)34-6)29-20(27)15-28-23/h7-8,13,15-16,22,30H,9-12,14H2,1-6H3/t22-,35?/m1/s1
InChIKeyGDGLWQOCAWWTMZ-HZSLSTAUSA-N
XLogP5.08
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (CID 155035679) is methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccc(C(C)C)cc1[C@H]2NS(=O)C(C)(C)C.
What is the InChIKey of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The InChIKey is GDGLWQOCAWWTMZ-HZSLSTAUSA-N. The full InChI is InChI=1S/C26H35BrN4O3S/c1-16(2)17-7-8-18-14-26(22(19(18)13-17)30-35(33)25(3,4)5)9-11-31(12-10-26)23-21(24(32)34-6)29-20(27)15-28-23/h7-8,13,15-16,22,30H,9-12,14H2,1-6H3/t22-,35?/m1/s1.
What are the key properties of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-6-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 155035679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).