tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate

C44H45F2N5O12 — CID 134489130

IUPACtert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21
InChIInChI=1S/C44H45F2N5O12/c1-44(2,3)63-43(56)50-32-10-11-47-25-31(32)37-34(50)23-29(38(45)39(37)46)26-4-9-36(48-24-26)62-21-19-60-17-15-58-13-12-57-14-16-59-18-20-61-27-5-6-28-30(22-27)42(55)51(41(28)54)33-7-8-35(52)49-40(33)53/h4-6,9-11,22-25,33H,7-8,12-21H2,1-3H3,(H,49,52,53)
InChIKeyHPHKFJVKACNJAH-UHFFFAOYSA-N
MW873.86 g/mol
LogP5.24
Rot. Bonds19

About tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate

tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate (PubChem CID 134489130) has the molecular formula C44H45F2N5O12 and a molecular weight of 873.86 g/mol. Its IUPAC name is tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate
PubChem CID134489130
Molecular FormulaC44H45F2N5O12
Molecular Weight873.86 g/mol
Exact Mass873.30
IUPAC Nametert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21
InChIInChI=1S/C44H45F2N5O12/c1-44(2,3)63-43(56)50-32-10-11-47-25-31(32)37-34(50)23-29(38(45)39(37)46)26-4-9-36(48-24-26)62-21-19-60-17-15-58-13-12-57-14-16-59-18-20-61-27-5-6-28-30(22-27)42(55)51(41(28)54)33-7-8-35(52)49-40(33)53/h4-6,9-11,22-25,33H,7-8,12-21H2,1-3H3,(H,49,52,53)
InChIKeyHPHKFJVKACNJAH-UHFFFAOYSA-N
XLogP5.24
TPSA195.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate (CID 134489130) is tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc21.
What is the InChIKey of tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate?
The InChIKey is HPHKFJVKACNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F2N5O12/c1-44(2,3)63-43(56)50-32-10-11-47-25-31(32)37-34(50)23-29(38(45)39(37)46)26-4-9-36(48-24-26)62-21-19-60-17-15-58-13-12-57-14-16-59-18-20-61-27-5-6-28-30(22-27)42(55)51(41(28)54)33-7-8-35(52)49-40(33)53/h4-6,9-11,22-25,33H,7-8,12-21H2,1-3H3,(H,49,52,53).
What are the key properties of tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate?
tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate has a molecular weight of 873.86 g/mol, XLogP of 5.24, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-8,9-difluoropyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 134489130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).