tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate

C31H32F2N4O4 — CID 171805844

About tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate

tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate (PubChem CID 171805844) has the molecular formula C31H32F2N4O4 and a molecular weight of 565.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate
• PubChem CID: 171805844
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.26
• IUPAC Name: tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4CCCCN4C(=O)OC(C)(C)C)cc3n12
• InChI: InChI=1S/C31H32F2N4O4/c1-31(2,3)41-30(39)36-15-6-5-8-19(36)13-11-18-12-14-21-22(16-18)37-23-17-24(27(37)34-21)35(4)28(38)20-9-7-10-25(26(20)23)40-29(32)33/h7,9-10,12,14,16,19,23-24,29H,5-6,8,15,17H2,1-4H3/t19?,23-,24-/m1/s1/i4D3
• InChIKey: PPEHQBPXJIRWSK-OVSPGHFCSA-N
• XLogP: 5.90
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate (CID 171805844) is tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4CCCCN4C(=O)OC(C)(C)C)cc3n12.

What is the InChIKey of tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate?

The InChIKey is PPEHQBPXJIRWSK-OVSPGHFCSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-31(2,3)41-30(39)36-15-6-5-8-19(36)13-11-18-12-14-21-22(16-18)37-23-17-24(27(37)34-21)35(4)28(38)20-9-7-10-25(26(20)23)40-29(32)33/h7,9-10,12,14,16,19,23-24,29H,5-6,8,15,17H2,1-4H3/t19?,23-,24-/m1/s1/i4D3.

What are the key properties of tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate?

tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 171805844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).