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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide

C74H76F2N12O10 — CID 157211480

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 157211480) has the molecular formula C74H76F2N12O10 and a molecular weight of 1331.49 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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide.

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
• PubChem CID: 157211480
• Molecular Formula: C74H76F2N12O10
• Molecular Weight: 1331.49 g/mol
• Exact Mass: 1330.58
• 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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
• 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.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)NCC1CCNCC1)CC2
• InChI: InChI=1S/C44H47FN6O7.C30H29FN6O3/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;31-20-11-19-16-36(30(40)34-14-18-4-6-32-7-5-18)10-9-35-17-22(21(12-20)29(19)35)27-24(38)13-25(39)28(27)23-15-33-26-3-1-2-8-37(23)26/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3;1-3,8,11-12,15,17-18,32H,4-7,9-10,13-14,16H2,(H,34,40)
• InChIKey: ARYBLQYXQQXIAI-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 228.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.49
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (CID 157211480) 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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide.

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide 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.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)NCC1CCNCC1)CC2.

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?

The InChIKey is ARYBLQYXQQXIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN6O7.C30H29FN6O3/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;31-20-11-19-16-36(30(40)34-14-18-4-6-32-7-5-18)10-9-35-17-22(21(12-20)29(19)35)27-24(38)13-25(39)28(27)23-15-33-26-3-1-2-8-37(23)26/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3;1-3,8,11-12,15,17-18,32H,4-7,9-10,13-14,16H2,(H,34,40).

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide?

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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 1331.49 g/mol, XLogP of 10.39, 12 rotatable bonds, 2 hydrogen bond donors, and 17 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;6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 157211480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).