tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C80H83FN10O9 — CID 170735886

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1
InChIInChI=1S/C80H83FN10O9/c1-48-41-86(42-52-26-31-65-68(36-52)85(7)77(95)91(65)66-32-33-69(92)82-75(66)93)34-35-87(48)76(94)54-27-24-51(25-28-54)47-99-74-72(71-50(3)63(81)39-64-62(71)45-90(84-64)80(55-18-12-9-13-19-55,56-20-14-10-15-21-56)57-22-16-11-17-23-57)60(53-29-30-53)38-61-67(40-70(83-73(61)74)98-46-49(2)97-8)88-43-59-37-58(88)44-89(59)78(96)100-79(4,5)6/h9-28,31,36,38-40,45,48-49,53,58-59,66H,29-30,32-35,37,41-44,46-47H2,1-8H3,(H,82,92,93)/t48-,49-,58-,59-,66?/m0/s1
InChIKeyBNOWUKLQMYIXCJ-QWAPTSEASA-N
MW1347.60 g/mol
LogP12.58
Rot. Bonds18

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170735886) has the molecular formula C80H83FN10O9 and a molecular weight of 1347.60 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170735886
Molecular FormulaC80H83FN10O9
Molecular Weight1347.60 g/mol
Exact Mass1346.63
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1
InChIInChI=1S/C80H83FN10O9/c1-48-41-86(42-52-26-31-65-68(36-52)85(7)77(95)91(65)66-32-33-69(92)82-75(66)93)34-35-87(48)76(94)54-27-24-51(25-28-54)47-99-74-72(71-50(3)63(81)39-64-62(71)45-90(84-64)80(55-18-12-9-13-19-55,56-20-14-10-15-21-56)57-22-16-11-17-23-57)60(53-29-30-53)38-61-67(40-70(83-73(61)74)98-46-49(2)97-8)88-43-59-37-58(88)44-89(59)78(96)100-79(4,5)6/h9-28,31,36,38-40,45,48-49,53,58-59,66H,29-30,32-35,37,41-44,46-47H2,1-8H3,(H,82,92,93)/t48-,49-,58-,59-,66?/m0/s1
InChIKeyBNOWUKLQMYIXCJ-QWAPTSEASA-N
XLogP12.58
TPSA187.83 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.60
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170735886) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BNOWUKLQMYIXCJ-QWAPTSEASA-N. The full InChI is InChI=1S/C80H83FN10O9/c1-48-41-86(42-52-26-31-65-68(36-52)85(7)77(95)91(65)66-32-33-69(92)82-75(66)93)34-35-87(48)76(94)54-27-24-51(25-28-54)47-99-74-72(71-50(3)63(81)39-64-62(71)45-90(84-64)80(55-18-12-9-13-19-55,56-20-14-10-15-21-56)57-22-16-11-17-23-57)60(53-29-30-53)38-61-67(40-70(83-73(61)74)98-46-49(2)97-8)88-43-59-37-58(88)44-89(59)78(96)100-79(4,5)6/h9-28,31,36,38-40,45,48-49,53,58-59,66H,29-30,32-35,37,41-44,46-47H2,1-8H3,(H,82,92,93)/t48-,49-,58-,59-,66?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1347.60 g/mol, XLogP of 12.58, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170735886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).