tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane

C57H72Cl2N6O7S — CID 158500280

About tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane

tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane (PubChem CID 158500280) has the molecular formula C57H72Cl2N6O7S and a molecular weight of 1056.21 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
• PubChem CID: 158500280
• Molecular Formula: C57H72Cl2N6O7S
• Molecular Weight: 1056.21 g/mol
• Exact Mass: 1054.46
• IUPAC Name: tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(COS(C)(=O)=O)c3cccnc32)CC1.Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
• InChI: InChI=1S/C29H33ClN4O2.C26H31ClN2O5S.2CH4/c1-19-31-12-15-34(19)18-22-16-21-17-23(30)7-8-24(21)26(27-25(22)6-5-11-32-27)20-9-13-33(14-10-20)28(35)36-29(2,3)4;1-26(2,3)34-25(30)29-12-9-17(10-13-29)23-21-8-7-20(27)15-18(21)14-19(16-33-35(4,31)32)22-6-5-11-28-24(22)23;;/h5-8,11-12,15-17,20,26H,9-10,13-14,18H2,1-4H3;5-8,11,14-15,17,23H,9-10,12-13,16H2,1-4H3;2*1H4
• InChIKey: HJUNQCLNNNWSTC-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 146.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.21
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The IUPAC name of tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane (CID 158500280) is tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane.

What is the SMILES notation for tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The canonical SMILES for tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(COS(C)(=O)=O)c3cccnc32)CC1.Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

The InChIKey is HJUNQCLNNNWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2.C26H31ClN2O5S.2CH4/c1-19-31-12-15-34(19)18-22-16-21-17-23(30)7-8-24(21)26(27-25(22)6-5-11-32-27)20-9-13-33(14-10-20)28(35)36-29(2,3)4;1-26(2,3)34-25(30)29-12-9-17(10-13-29)23-21-8-7-20(27)15-18(21)14-19(16-33-35(4,31)32)22-6-5-11-28-24(22)23;;/h5-8,11-12,15-17,20,26H,9-10,13-14,18H2,1-4H3;5-8,11,14-15,17,23H,9-10,12-13,16H2,1-4H3;2*1H4.

What are the key properties of tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane?

tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane has a molecular weight of 1056.21 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-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;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 158500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).