(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride

C98H101BrCl9IN16O2S4 — CID 167562887

About (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride

(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride (PubChem CID 167562887) has the molecular formula C98H101BrCl9IN16O2S4 and a molecular weight of 2189.15 g/mol. Its IUPAC name is (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride.

Molecular Properties

• Compound Name: (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride
• PubChem CID: 167562887
• Molecular Formula: C98H101BrCl9IN16O2S4
• Molecular Weight: 2189.15 g/mol
• Exact Mass: 2182.26
• IUPAC Name: (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.CI.Cl.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Br)cn1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.Sc1cccc(Cl)c1Cl
• InChI: InChI=1S/C28H30Cl2N4O2S.2C23H22Cl2N4S.C17H19BrN4.C6H4Cl2S.CH3I.ClH/c1-27(2,3)36-26(35)33-25-19-8-5-4-7-18(19)15-28(25)11-13-34(14-12-28)22-16-32-23(17-31-22)37-21-10-6-9-20(29)24(21)30;2*24-17-6-3-7-18(21(17)25)30-20-14-27-19(13-28-20)29-10-8-23(9-11-29)12-15-4-1-2-5-16(15)22(23)26;18-14-10-21-15(11-20-14)22-7-5-17(6-8-22)9-12-3-1-2-4-13(12)16(17)19;7-4-2-1-3-5(9)6(4)8;1-2;/h4-10,16-17,25H,11-15H2,1-3H3,(H,33,35);2*1-7,13-14,22H,8-12,26H2;1-4,10-11,16H,5-9,19H2;1-3,9H;1H3;1H/t25-;2*22-;16-;;;/m1111.../s1
• InChIKey: PACYFJMEOCJTIW-BUBRXTRLSA-N
• XLogP: 26.73
• TPSA: 232.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.15
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride?

The IUPAC name of (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride (CID 167562887) is (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride.

What is the SMILES notation for (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride?

The canonical SMILES for (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.CI.Cl.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Br)cn1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)cn1)CC2.Sc1cccc(Cl)c1Cl.

What is the InChIKey of (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride?

The InChIKey is PACYFJMEOCJTIW-BUBRXTRLSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2S.2C23H22Cl2N4S.C17H19BrN4.C6H4Cl2S.CH3I.ClH/c1-27(2,3)36-26(35)33-25-19-8-5-4-7-18(19)15-28(25)11-13-34(14-12-28)22-16-32-23(17-31-22)37-21-10-6-9-20(29)24(21)30;2*24-17-6-3-7-18(21(17)25)30-20-14-27-19(13-28-20)29-10-8-23(9-11-29)12-15-4-1-2-5-16(15)22(23)26;18-14-10-21-15(11-20-14)22-7-5-17(6-8-22)9-12-3-1-2-4-13(12)16(17)19;7-4-2-1-3-5(9)6(4)8;1-2;/h4-10,16-17,25H,11-15H2,1-3H3,(H,33,35);2*1-7,13-14,22H,8-12,26H2;1-4,10-11,16H,5-9,19H2;1-3,9H;1H3;1H/t25-;2*22-;16-;;;/m1111.../s1.

What are the key properties of (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride?

(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride has a molecular weight of 2189.15 g/mol, XLogP of 26.73, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride is sourced from PubChem (CID 167562887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).