tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

C43H46FN7O5 — CID 86686849

IUPACtert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C43H46FN7O5/c1-26(52)55-25-33-32(9-8-10-36(33)51-40(53)38-29(23-47-51)19-31(21-34(38)44)42(2,3)4)30-20-35(39-45-15-18-50(39)24-30)48-37-12-11-28(22-46-37)27-13-16-49(17-14-27)41(54)56-43(5,6)7/h8-12,15,18-24,27H,13-14,16-17,25H2,1-7H3,(H,46,48)
InChIKeyRQJBTSMGLKUAPO-UHFFFAOYSA-N
MW759.88 g/mol
LogP8.45
Rot. Bonds7

About tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 86686849) has the molecular formula C43H46FN7O5 and a molecular weight of 759.88 g/mol. Its IUPAC name is tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID86686849
Molecular FormulaC43H46FN7O5
Molecular Weight759.88 g/mol
Exact Mass759.35
IUPAC Nametert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C43H46FN7O5/c1-26(52)55-25-33-32(9-8-10-36(33)51-40(53)38-29(23-47-51)19-31(21-34(38)44)42(2,3)4)30-20-35(39-45-15-18-50(39)24-30)48-37-12-11-28(22-46-37)27-13-16-49(17-14-27)41(54)56-43(5,6)7/h8-12,15,18-24,27H,13-14,16-17,25H2,1-7H3,(H,46,48)
InChIKeyRQJBTSMGLKUAPO-UHFFFAOYSA-N
XLogP8.45
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (CID 86686849) is tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is RQJBTSMGLKUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN7O5/c1-26(52)55-25-33-32(9-8-10-36(33)51-40(53)38-29(23-47-51)19-31(21-34(38)44)42(2,3)4)30-20-35(39-45-15-18-50(39)24-30)48-37-12-11-28(22-46-37)27-13-16-49(17-14-27)41(54)56-43(5,6)7/h8-12,15,18-24,27H,13-14,16-17,25H2,1-7H3,(H,46,48).
What are the key properties of tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 759.88 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86686849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).