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

C72H74F2N14O10 — CID 159549039

About tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 159549039) has the molecular formula C72H74F2N14O10 and a molecular weight of 1333.47 g/mol. Its IUPAC name is tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
• PubChem CID: 159549039
• Molecular Formula: C72H74F2N14O10
• Molecular Weight: 1333.47 g/mol
• Exact Mass: 1332.57
• IUPAC Name: tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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)NC4=O)c4cc(F)cc(c43)C2)c(OC)c1.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)NCC1CCNCC1)CC2
• InChI: InChI=1S/C43H46FN7O7.C29H28FN7O3/c1-43(2,3)58-42(55)47-14-11-26(12-15-47)22-50(23-27-9-10-30(56-4)20-34(27)57-5)41(54)49-17-16-48-25-32(31-19-29(44)18-28(24-49)38(31)48)36-37(40(53)46-39(36)52)33-21-45-35-8-6-7-13-51(33)35;30-19-11-18-15-36(29(40)33-13-17-4-6-31-7-5-17)10-9-35-16-21(20(12-19)26(18)35)24-25(28(39)34-27(24)38)22-14-32-23-3-1-2-8-37(22)23/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53);1-3,8,11-12,14,16-17,31H,4-7,9-10,13,15H2,(H,33,40)(H,34,38,39)
• InChIKey: MFDULPKBGRPWJR-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 252.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.47
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N-(piperidin-4-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide (CID 159549039) is tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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)NC4=O)c4cc(F)cc(c43)C2)c(OC)c1.O=C1NC(=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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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 MFDULPKBGRPWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN7O7.C29H28FN7O3/c1-43(2,3)58-42(55)47-14-11-26(12-15-47)22-50(23-27-9-10-30(56-4)20-34(27)57-5)41(54)49-17-16-48-25-32(31-19-29(44)18-28(24-49)38(31)48)36-37(40(53)46-39(36)52)33-21-45-35-8-6-7-13-51(33)35;30-19-11-18-15-36(29(40)33-13-17-4-6-31-7-5-17)10-9-35-16-21(20(12-19)26(18)35)24-25(28(39)34-27(24)38)22-14-32-23-3-1-2-8-37(22)23/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53);1-3,8,11-12,14,16-17,31H,4-7,9-10,13,15H2,(H,33,40)(H,34,38,39).

What are the key properties of tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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 1333.47 g/mol, XLogP of 8.62, 12 rotatable bonds, 4 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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-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 159549039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).