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

C64H77ClFN9O12 — CID 161371288

IUPACtert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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
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)NC4=O)c4cc(F)cc(c43)C2)c(OC)c1
InChIInChI=1S/C43H46FN7O7.C21H31ClN2O5/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;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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53);6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyVQMJYPFMYMIGJR-UHFFFAOYSA-N
MW1218.82 g/mol
LogP10.61
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-(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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 161371288) has the molecular formula C64H77ClFN9O12 and a molecular weight of 1218.82 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-(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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 CID161371288
Molecular FormulaC64H77ClFN9O12
Molecular Weight1218.82 g/mol
Exact Mass1217.54
IUPAC Nametert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(2,4-dimethoxyphenyl)methyl-[6-fluoro-3-(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)Cl)c(OC)c1.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
InChIInChI=1S/C43H46FN7O7.C21H31ClN2O5/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;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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53);6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyVQMJYPFMYMIGJR-UHFFFAOYSA-N
XLogP10.61
TPSA208.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.82
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(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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Related Compounds

(3R)-benzyl-3-(8-(2,4-dimethoxybenzylamino)-1-(4-carbamoyl-2-fluorophenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 90311563
tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 122520362
Benzyl 3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 135314835
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 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138689462
4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-N-pyridin-2-ylbenzamide
CID 138689634
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
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

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-(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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 (CID 161371288) is tert-butyl 4-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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.
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-(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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 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)NC4=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-(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 VQMJYPFMYMIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN7O7.C21H31ClN2O5/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;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/h6-10,13,18-21,25-26H,11-12,14-17,22-24H2,1-5H3,(H,46,52,53);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-(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-[[carbonochloridoyl-[(2,4-dimethoxyphenyl)methyl]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 1218.82 g/mol, XLogP of 10.61, 14 rotatable bonds, 1 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-(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 161371288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).