tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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

C65H78ClFN8O12 — CID 162002607

IUPACtert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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
SMILESCOc1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Cl)c(OC)c1.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
InChIInChI=1S/C44H47FN6O7.C21H31ClN2O5/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;1-21(2,3)29-20(26)23-10-8-15(9-11-23)13-24(19(22)25)14-16-6-7-17(27-4)12-18(16)28-5/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3;6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyYSKIQOUPNZAYRH-UHFFFAOYSA-N
MW1217.83 g/mol
LogP11.49
Rot. Bonds14

About tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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

tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 162002607) has the molecular formula C65H78ClFN8O12 and a molecular weight of 1217.83 g/mol. Its IUPAC name is tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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.

Molecular Properties

Compound Nametert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 CID162002607
Molecular FormulaC65H78ClFN8O12
Molecular Weight1217.83 g/mol
Exact Mass1216.54
IUPAC Nametert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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
SMILESCOc1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Cl)c(OC)c1.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
InChIInChI=1S/C44H47FN6O7.C21H31ClN2O5/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;1-21(2,3)29-20(26)23-10-8-15(9-11-23)13-24(19(22)25)14-16-6-7-17(27-4)12-18(16)28-5/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3;6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyYSKIQOUPNZAYRH-UHFFFAOYSA-N
XLogP11.49
TPSA196.23 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.83
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 with MolForge

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Related Compounds

1-[4-[[5-[(2,4-Dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-2,3-dihydroquinoxalin-1-yl]-2-pyridin-2-ylethanone
CID 138689348
Tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
CID 138689460
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
4-[6-Fluoro-10-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-(2,2,2-trifluoro-1-phenylmethoxyethyl)piperidine-1-carbonyl chloride
CID 161916408
2-Chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
CID 171068298
7-[4-[8-[(2,4-Difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
CID 171068449
7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 177261782
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
tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 161113788
tert-butyl 3-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 156152686
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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?
The IUPAC name of tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 (CID 162002607) is tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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.
What is the SMILES notation for tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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?
The canonical SMILES for tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 is COc1ccc(CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)Cl)c(OC)c1.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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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?
The InChIKey is YSKIQOUPNZAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN6O7.C21H31ClN2O5/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;1-21(2,3)29-20(26)23-10-8-15(9-11-23)13-24(19(22)25)14-16-6-7-17(27-4)12-18(16)28-5/h6-10,13,18-20,22,26-27H,11-12,14-17,21,23-25H2,1-5H3;6-7,12,15H,8-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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?
tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 1217.83 g/mol, XLogP of 11.49, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 is sourced from PubChem (CID 162002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).