methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

C23H28BrClN4O3S — CID 155035653

IUPACmethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1cc(Cl)ccc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C23H28BrClN4O3S/c1-22(2,3)33(31)28-19-16-6-5-15(25)11-14(16)12-23(19)7-9-29(10-8-23)20-18(21(30)32-4)27-17(24)13-26-20/h5-6,11,13,19,28H,7-10,12H2,1-4H3/t19-,33?/m1/s1
InChIKeyLAAOTZRGUOFHQS-SZFQZUEASA-N
MW555.93 g/mol
LogP4.61
Rot. Bonds4

About methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (PubChem CID 155035653) has the molecular formula C23H28BrClN4O3S and a molecular weight of 555.93 g/mol. Its IUPAC name is methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
PubChem CID155035653
Molecular FormulaC23H28BrClN4O3S
Molecular Weight555.93 g/mol
Exact Mass554.08
IUPAC Namemethyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1cc(Cl)ccc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C23H28BrClN4O3S/c1-22(2,3)33(31)28-19-16-6-5-15(25)11-14(16)12-23(19)7-9-29(10-8-23)20-18(21(30)32-4)27-17(24)13-26-20/h5-6,11,13,19,28H,7-10,12H2,1-4H3/t19-,33?/m1/s1
InChIKeyLAAOTZRGUOFHQS-SZFQZUEASA-N
XLogP4.61
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (CID 155035653) is methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[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)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1cc(Cl)ccc1[C@H]2NS(=O)C(C)(C)C.
What is the InChIKey of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The InChIKey is LAAOTZRGUOFHQS-SZFQZUEASA-N. The full InChI is InChI=1S/C23H28BrClN4O3S/c1-22(2,3)33(31)28-19-16-6-5-15(25)11-14(16)12-23(19)7-9-29(10-8-23)20-18(21(30)32-4)27-17(24)13-26-20/h5-6,11,13,19,28H,7-10,12H2,1-4H3/t19-,33?/m1/s1.
What are the key properties of methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
methyl 6-bromo-3-[(1S)-1-(tert-butylsulfinylamino)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate has a molecular weight of 555.93 g/mol, XLogP of 4.61, 4 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)-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 155035653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).