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

C43H46FN7O7 — CID 146262200

IUPACtert-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
SMILESCOc1ccc(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
InChIInChI=1S/C43H46FN7O7/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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53)
InChIKeyZIOGRPDSYJRSII-UHFFFAOYSA-N
MW791.88 g/mol
LogP6.10
Rot. Bonds8

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

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 (PubChem CID 146262200) has the molecular formula C43H46FN7O7 and a molecular weight of 791.88 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.

Molecular Properties

Compound Nametert-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
PubChem CID146262200
Molecular FormulaC43H46FN7O7
Molecular Weight791.88 g/mol
Exact Mass791.34
IUPAC Nametert-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
SMILESCOc1ccc(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
InChIInChI=1S/C43H46FN7O7/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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53)
InChIKeyZIOGRPDSYJRSII-UHFFFAOYSA-N
XLogP6.10
TPSA139.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 146262200) 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.
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?
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 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.
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?
The InChIKey is ZIOGRPDSYJRSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN7O7/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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53).
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?
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 has a molecular weight of 791.88 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 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-(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 is sourced from PubChem (CID 146262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).