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

C61H75Cl2N7O7 — CID 157155209

About tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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 157155209) has the molecular formula C61H75Cl2N7O7 and a molecular weight of 1089.22 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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: 157155209
• Molecular Formula: C61H75Cl2N7O7
• Molecular Weight: 1089.22 g/mol
• Exact Mass: 1087.51
• IUPAC Name: tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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.CON(C)C(=O)CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cn1cnc(C(=O)CCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)c1
• InChI: InChI=1S/C31H35ClN4O3.C29H36ClN3O4.CH4/c1-31(2,3)39-30(38)36-14-11-20(12-15-36)28-24-9-8-23(32)17-22(24)16-21(25-6-5-13-33-29(25)28)7-10-27(37)26-18-35(4)19-34-26;1-29(2,3)37-28(35)33-15-12-19(13-16-33)26-23-10-9-22(30)18-21(23)17-20(8-11-25(34)32(4)36-5)24-7-6-14-31-27(24)26;/h5-6,8-9,13,16-20,28H,7,10-12,14-15H2,1-4H3;6-7,9-10,14,17-19,26H,8,11-13,15-16H2,1-5H3;1H4
• InChIKey: ALSMKYMDQDFPPL-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 149.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.22
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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 157155209) is tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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.CON(C)C(=O)CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cn1cnc(C(=O)CCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)c1.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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 ALSMKYMDQDFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O3.C29H36ClN3O4.CH4/c1-31(2,3)39-30(38)36-14-11-20(12-15-36)28-24-9-8-23(32)17-22(24)16-21(25-6-5-13-33-29(25)28)7-10-27(37)26-18-35(4)19-34-26;1-29(2,3)37-28(35)33-15-12-19(13-16-33)26-23-10-9-22(30)18-21(23)17-20(8-11-25(34)32(4)36-5)24-7-6-14-31-27(24)26;/h5-6,8-9,13,16-20,28H,7,10-12,14-15H2,1-4H3;6-7,9-10,14,17-19,26H,8,11-13,15-16H2,1-5H3;1H4.

What are the key properties of tert-butyl 4-[13-chloro-9-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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 1089.22 g/mol, XLogP of 13.57, 10 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-[3-[methoxy(methyl)amino]-3-oxopropyl]-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-[3-(1-methylimidazol-4-yl)-3-oxopropyl]-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 157155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).