sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate

C81H111BrN9NaO10S3 — CID 159788522

IUPACsodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
SMILESC.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc(Br)nc1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc([S-])nc1)CC2.CCOC(=O)CCS.CCOC(=O)CCSc1ccc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)cn1.[Na+]
InChIInChI=1S/C28H37N3O4S.C23H28BrN3O2.C23H29N3O2S.C5H10O2S.2CH4.Na/c1-5-34-24(32)12-17-36-23-11-10-21(19-29-23)31-15-13-28(14-16-31)18-20-8-6-7-9-22(20)25(28)30-26(33)35-27(2,3)4;1-22(2,3)29-21(28)26-20-18-7-5-4-6-16(18)14-23(20)10-12-27(13-11-23)17-8-9-19(24)25-15-17;1-22(2,3)28-21(27)25-20-18-7-5-4-6-16(18)14-23(20)10-12-26(13-11-23)17-8-9-19(29)24-15-17;1-2-7-5(6)3-4-8;;;/h6-11,19,25H,5,12-18H2,1-4H3,(H,30,33);4-9,15,20H,10-14H2,1-3H3,(H,26,28);4-9,15,20H,10-14H2,1-3H3,(H,24,29)(H,25,27);8H,2-4H2,1H3;2*1H4;/q;;;;;;+1/p-1/t25-;2*20-;;;;/m111..../s1
InChIKeyNIGMGBNMYKBYBU-MBYCXURZSA-M
MW1569.93 g/mol
LogP14.33
Rot. Bonds14

About sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate

sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate (PubChem CID 159788522) has the molecular formula C81H111BrN9NaO10S3 and a molecular weight of 1569.93 g/mol. Its IUPAC name is sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate.

Molecular Properties

Compound Namesodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
PubChem CID159788522
Molecular FormulaC81H111BrN9NaO10S3
Molecular Weight1569.93 g/mol
Exact Mass1567.67
IUPAC Namesodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
SMILESC.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc(Br)nc1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc([S-])nc1)CC2.CCOC(=O)CCS.CCOC(=O)CCSc1ccc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)cn1.[Na+]
InChIInChI=1S/C28H37N3O4S.C23H28BrN3O2.C23H29N3O2S.C5H10O2S.2CH4.Na/c1-5-34-24(32)12-17-36-23-11-10-21(19-29-23)31-15-13-28(14-16-31)18-20-8-6-7-9-22(20)25(28)30-26(33)35-27(2,3)4;1-22(2,3)29-21(28)26-20-18-7-5-4-6-16(18)14-23(20)10-12-27(13-11-23)17-8-9-19(24)25-15-17;1-22(2,3)28-21(27)25-20-18-7-5-4-6-16(18)14-23(20)10-12-26(13-11-23)17-8-9-19(29)24-15-17;1-2-7-5(6)3-4-8;;;/h6-11,19,25H,5,12-18H2,1-4H3,(H,30,33);4-9,15,20H,10-14H2,1-3H3,(H,26,28);4-9,15,20H,10-14H2,1-3H3,(H,24,29)(H,25,27);8H,2-4H2,1H3;2*1H4;/q;;;;;;+1/p-1/t25-;2*20-;;;;/m111..../s1
InChIKeyNIGMGBNMYKBYBU-MBYCXURZSA-M
XLogP14.33
TPSA215.98 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.93
LogP ≤ 514.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate with MolForge

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Related Compounds

methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
CID 155623278
tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155623276
methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 149011664
sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
CID 162212180
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylic acid
CID 175463003
(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
tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane
CID 159669453
methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 155774173
sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate
CID 167658873
tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 149051861
tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane
CID 158735979
methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
CID 155774243

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate?
The IUPAC name of sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate (CID 159788522) is sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate.
What is the SMILES notation for sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate?
The canonical SMILES for sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate is C.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc(Br)nc1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ccc([S-])nc1)CC2.CCOC(=O)CCS.CCOC(=O)CCSc1ccc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)cn1.[Na+].
What is the InChIKey of sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate?
The InChIKey is NIGMGBNMYKBYBU-MBYCXURZSA-M. The full InChI is InChI=1S/C28H37N3O4S.C23H28BrN3O2.C23H29N3O2S.C5H10O2S.2CH4.Na/c1-5-34-24(32)12-17-36-23-11-10-21(19-29-23)31-15-13-28(14-16-31)18-20-8-6-7-9-22(20)25(28)30-26(33)35-27(2,3)4;1-22(2,3)29-21(28)26-20-18-7-5-4-6-16(18)14-23(20)10-12-27(13-11-23)17-8-9-19(24)25-15-17;1-22(2,3)28-21(27)25-20-18-7-5-4-6-16(18)14-23(20)10-12-26(13-11-23)17-8-9-19(29)24-15-17;1-2-7-5(6)3-4-8;;;/h6-11,19,25H,5,12-18H2,1-4H3,(H,30,33);4-9,15,20H,10-14H2,1-3H3,(H,26,28);4-9,15,20H,10-14H2,1-3H3,(H,24,29)(H,25,27);8H,2-4H2,1H3;2*1H4;/q;;;;;;+1/p-1/t25-;2*20-;;;;/m111..../s1.
What are the key properties of sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate?
sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate has a molecular weight of 1569.93 g/mol, XLogP of 14.33, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate is sourced from PubChem (CID 159788522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).