sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate

C72H94BrN12NaO9S3 — CID 167609770

About sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate

sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate (PubChem CID 167609770) has the molecular formula C72H94BrN12NaO9S3 and a molecular weight of 1470.71 g/mol. Its IUPAC name is sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate.

Molecular Properties

• Compound Name: sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
• PubChem CID: 167609770
• Molecular Formula: C72H94BrN12NaO9S3
• Molecular Weight: 1470.71 g/mol
• Exact Mass: 1468.55
• IUPAC Name: sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
• SMILES: BrCC1CC1.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc(SCC3CC3)cn1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc([S-])cn1)CC2.N[C@@H]1c2ccccc2OC12CCN(c1cnc(SCC3CC3)cn1)CC2.O=CO.[Na+]
• InChI: InChI=1S/C25H32N4O3S.C21H26N4O3S.C20H24N4OS.C4H7Br.CH2O2.CH4.Na/c1-24(2,3)32-23(30)28-22-18-6-4-5-7-19(18)31-25(22)10-12-29(13-11-25)20-14-27-21(15-26-20)33-16-17-8-9-17;1-20(2,3)28-19(26)24-18-14-6-4-5-7-15(14)27-21(18)8-10-25(11-9-21)16-12-23-17(29)13-22-16;21-19-15-3-1-2-4-16(15)25-20(19)7-9-24(10-8-20)17-11-23-18(12-22-17)26-13-14-5-6-14;5-3-4-1-2-4;2-1-3;;/h4-7,14-15,17,22H,8-13,16H2,1-3H3,(H,28,30);4-7,12-13,18H,8-11H2,1-3H3,(H,23,29)(H,24,26);1-4,11-12,14,19H,5-10,13,21H2;4H,1-3H2;1H,(H,2,3);1H4;/q;;;;;;+1/p-1/t22-;18-;19-;;;;/m111..../s1
• InChIKey: KWKNOIQOHRWPRO-GDGTZTHDSA-M
• XLogP: 10.90
• TPSA: 254.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.71
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The IUPAC name of sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate (CID 167609770) is sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate.

What is the SMILES notation for sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The canonical SMILES for sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate is BrCC1CC1.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc(SCC3CC3)cn1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc([S-])cn1)CC2.N[C@@H]1c2ccccc2OC12CCN(c1cnc(SCC3CC3)cn1)CC2.O=CO.[Na+].

What is the InChIKey of sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The InChIKey is KWKNOIQOHRWPRO-GDGTZTHDSA-M. The full InChI is InChI=1S/C25H32N4O3S.C21H26N4O3S.C20H24N4OS.C4H7Br.CH2O2.CH4.Na/c1-24(2,3)32-23(30)28-22-18-6-4-5-7-19(18)31-25(22)10-12-29(13-11-25)20-14-27-21(15-26-20)33-16-17-8-9-17;1-20(2,3)28-19(26)24-18-14-6-4-5-7-15(14)27-21(18)8-10-25(11-9-21)16-12-23-17(29)13-22-16;21-19-15-3-1-2-4-16(15)25-20(19)7-9-24(10-8-20)17-11-23-18(12-22-17)26-13-14-5-6-14;5-3-4-1-2-4;2-1-3;;/h4-7,14-15,17,22H,8-13,16H2,1-3H3,(H,28,30);4-7,12-13,18H,8-11H2,1-3H3,(H,23,29)(H,24,26);1-4,11-12,14,19H,5-10,13,21H2;4H,1-3H2;1H,(H,2,3);1H4;/q;;;;;;+1/p-1/t22-;18-;19-;;;;/m111..../s1.

What are the key properties of sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate has a molecular weight of 1470.71 g/mol, XLogP of 10.90, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate is sourced from PubChem (CID 167609770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).