tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate

C72H83Cl4N13O11Sn — CID 158891970

About tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate

tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate (PubChem CID 158891970) has the molecular formula C72H83Cl4N13O11Sn and a molecular weight of 1567.06 g/mol. Its IUPAC name is tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate.

Molecular Properties

• Compound Name: tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate
• PubChem CID: 158891970
• Molecular Formula: C72H83Cl4N13O11Sn
• Molecular Weight: 1567.06 g/mol
• Exact Mass: 1565.41
• IUPAC Name: tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate
• SMILES: CC1(OC(=O)ON2C(=O)CCC2=O)CC1.Cl[Sn]Cl.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H40ClN5O4.C29H32ClN7O2.C9H11NO5.2ClH.Sn/c1-33(2,3)44-32(42)40-15-10-21(11-16-40)28-24-9-8-23(35)18-25(24)26(17-22-7-6-14-37-29(22)28)30(27-19-36-20-39(27)5)38-31(41)43-34(4)12-13-34;1-29(2,3)39-28(38)37-12-9-18(10-13-37)25-21-8-7-20(30)15-22(21)23(14-19-6-5-11-33-26(19)25)27(34-35-31)24-16-32-17-36(24)4;1-9(4-5-9)14-8(13)15-10-6(11)2-3-7(10)12;;;/h6-9,14,17-21,28,30H,10-13,15-16H2,1-5H3,(H,38,41);5-8,11,14-18,25,27H,9-10,12-13H2,1-4H3;2-5H2,1H3;2*1H;/q;;;;;+2/p-2
• InChIKey: JEIWALAXCRDXFG-UHFFFAOYSA-L
• XLogP: 16.03
• TPSA: 280.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.06
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate?

The IUPAC name of tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate (CID 158891970) is tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate.

What is the SMILES notation for tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate?

The canonical SMILES for tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate is CC1(OC(=O)ON2C(=O)CCC2=O)CC1.Cl[Sn]Cl.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate?

The InChIKey is JEIWALAXCRDXFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40ClN5O4.C29H32ClN7O2.C9H11NO5.2ClH.Sn/c1-33(2,3)44-32(42)40-15-10-21(11-16-40)28-24-9-8-23(35)18-25(24)26(17-22-7-6-14-37-29(22)28)30(27-19-36-20-39(27)5)38-31(41)43-34(4)12-13-34;1-29(2,3)39-28(38)37-12-9-18(10-13-37)25-21-8-7-20(30)15-22(21)23(14-19-6-5-11-33-26(19)25)27(34-35-31)24-16-32-17-36(24)4;1-9(4-5-9)14-8(13)15-10-6(11)2-3-7(10)12;;;/h6-9,14,17-21,28,30H,10-13,15-16H2,1-5H3,(H,38,41);5-8,11,14-18,25,27H,9-10,12-13H2,1-4H3;2-5H2,1H3;2*1H;/q;;;;;+2/p-2.

What are the key properties of tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate?

tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate has a molecular weight of 1567.06 g/mol, XLogP of 16.03, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate is sourced from PubChem (CID 158891970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).