tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate

C44H47FN6O7 — CID 157211482

About tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 157211482) has the molecular formula C44H47FN6O7 and a molecular weight of 790.89 g/mol. Its IUPAC name is tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 157211482
• Molecular Formula: C44H47FN6O7
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.35
• IUPAC Name: tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(F)cc(c43)C2)c(OC)c1
• InChI: InChI=1S/C44H47FN6O7/c1-44(2,3)58-43(55)47-14-11-27(12-15-47)23-50(24-28-9-10-31(56-4)20-37(28)57-5)42(54)49-17-16-48-26-33(32-19-30(45)18-29(25-49)41(32)48)39-35(52)21-36(53)40(39)34-22-46-38-8-6-7-13-51(34)38/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3
• InChIKey: GTYKJSSFTPKIRK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 127.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 157211482) is tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(F)cc(c43)C2)c(OC)c1.

What is the InChIKey of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is GTYKJSSFTPKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN6O7/c1-44(2,3)58-43(55)47-14-11-27(12-15-47)23-50(24-28-9-10-31(56-4)20-37(28)57-5)42(54)49-17-16-48-26-33(32-19-30(45)18-29(25-49)41(32)48)39-35(52)21-36(53)40(39)34-22-46-38-8-6-7-13-51(34)38/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3.

What are the key properties of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 790.89 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157211482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).