dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate

C117H138Br3ClCs2N16O23S3 — CID 158753744

About dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate

dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate (PubChem CID 158753744) has the molecular formula C117H138Br3ClCs2N16O23S3 and a molecular weight of 2773.66 g/mol. Its IUPAC name is dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate.

Molecular Properties

• Compound Name: dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate
• PubChem CID: 158753744
• Molecular Formula: C117H138Br3ClCs2N16O23S3
• Molecular Weight: 2773.66 g/mol
• Exact Mass: 2768.46
• IUPAC Name: dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate
• SMILES: BrCc1ncc2ccccc2c1Br.C.C=CCS(C)(=O)=O.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1Br)c1cnccc12.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCS(C)(=O)=O)c1cnccc12.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cnccc12.COC(=O)Cl.COC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCS(C)(=O)=O)c1cnccc12.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C30H36N4O5S.C27H30N4O5S.C26H27BrN4O3.C16H21N3O3.C10H7Br2N.C4H8O2S.C2H3ClO2.CH2O3.CH4.2Cs.H/c1-29(2,3)39-28(36)33-15-12-30(13-16-33)24-11-14-31-19-26(24)34(27(30)35)20-25-23(10-7-17-40(4,37)38)22-9-6-5-8-21(22)18-32-25;1-36-26(33)30-13-10-27(11-14-30)22-9-12-28-17-24(22)31(25(27)32)18-23-21(8-5-15-37(2,34)35)20-7-4-3-6-19(20)16-29-23;1-25(2,3)34-24(33)30-12-9-26(10-13-30)19-8-11-28-15-21(19)31(23(26)32)16-20-22(27)18-7-5-4-6-17(18)14-29-20;1-15(2,3)22-14(21)19-8-5-16(6-9-19)11-4-7-17-10-12(11)18-13(16)20;11-5-9-10(12)8-4-2-1-3-7(8)6-13-9;1-3-4-7(2,5)6;1-5-2(3)4;2-1-4-3;;;;/h5-6,8-9,11,14,18-19H,7,10,12-13,15-17,20H2,1-4H3;3-4,6-7,9,12,16-17H,5,8,10-11,13-15,18H2,1-2H3;4-8,11,14-15H,9-10,12-13,16H2,1-3H3;4,7,10H,5-6,8-9H2,1-3H3,(H,18,20);1-4,6H,5H2;3H,1,4H2,2H3;1H3;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1
• InChIKey: MJZGJVWRYZUAFH-UHFFFAOYSA-M
• XLogP: 13.48
• TPSA: 489.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2773.66
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate?

The IUPAC name of dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate (CID 158753744) is dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate.

What is the SMILES notation for dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate?

The canonical SMILES for dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate is BrCc1ncc2ccccc2c1Br.C.C=CCS(C)(=O)=O.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1Br)c1cnccc12.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCS(C)(=O)=O)c1cnccc12.CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cnccc12.COC(=O)Cl.COC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCS(C)(=O)=O)c1cnccc12.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate?

The InChIKey is MJZGJVWRYZUAFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36N4O5S.C27H30N4O5S.C26H27BrN4O3.C16H21N3O3.C10H7Br2N.C4H8O2S.C2H3ClO2.CH2O3.CH4.2Cs.H/c1-29(2,3)39-28(36)33-15-12-30(13-16-33)24-11-14-31-19-26(24)34(27(30)35)20-25-23(10-7-17-40(4,37)38)22-9-6-5-8-21(22)18-32-25;1-36-26(33)30-13-10-27(11-14-30)22-9-12-28-17-24(22)31(25(27)32)18-23-21(8-5-15-37(2,34)35)20-7-4-3-6-19(20)16-29-23;1-25(2,3)34-24(33)30-12-9-26(10-13-30)19-8-11-28-15-21(19)31(23(26)32)16-20-22(27)18-7-5-4-6-17(18)14-29-20;1-15(2,3)22-14(21)19-8-5-16(6-9-19)11-4-7-17-10-12(11)18-13(16)20;11-5-9-10(12)8-4-2-1-3-7(8)6-13-9;1-3-4-7(2,5)6;1-5-2(3)4;2-1-4-3;;;;/h5-6,8-9,11,14,18-19H,7,10,12-13,15-17,20H2,1-4H3;3-4,6-7,9,12,16-17H,5,8,10-11,13-15,18H2,1-2H3;4-8,11,14-15H,9-10,12-13,16H2,1-3H3;4,7,10H,5-6,8-9H2,1-3H3,(H,18,20);1-4,6H,5H2;3H,1,4H2,2H3;1H3;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate?

dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate has a molecular weight of 2773.66 g/mol, XLogP of 13.48, 18 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;4-bromo-3-(bromomethyl)isoquinoline;tert-butyl 1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;tert-butyl 2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate;hydride;methane;methyl carbonochloridate;methyl 1'-[[4-(3-methylsulfonylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate;3-methylsulfonylprop-1-ene;oxido formate is sourced from PubChem (CID 158753744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).