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

C46H51FN6O5 — CID 123709567

IUPACtert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
SMILESCCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cn2ccnc12
InChIInChI=1S/C46H51FN6O5/c1-9-29-21-31(30-15-18-51(19-16-30)44(56)58-46(6,7)8)13-14-38(29)50-39-23-33(26-52-20-17-48-42(39)52)35-11-10-12-40(36(35)27-57-28(2)54)53-43(55)41-32(25-49-53)22-34(24-37(41)47)45(3,4)5/h10-14,17,20-26,30,50H,9,15-16,18-19,27H2,1-8H3
InChIKeyYRWRDDMSZFGRKR-UHFFFAOYSA-N
MW786.95 g/mol
LogP9.62
Rot. Bonds8

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

tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate (PubChem CID 123709567) has the molecular formula C46H51FN6O5 and a molecular weight of 786.95 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
PubChem CID123709567
Molecular FormulaC46H51FN6O5
Molecular Weight786.95 g/mol
Exact Mass786.39
IUPAC Nametert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
SMILESCCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cn2ccnc12
InChIInChI=1S/C46H51FN6O5/c1-9-29-21-31(30-15-18-51(19-16-30)44(56)58-46(6,7)8)13-14-38(29)50-39-23-33(26-52-20-17-48-42(39)52)35-11-10-12-40(36(35)27-57-28(2)54)53-43(55)41-32(25-49-53)22-34(24-37(41)47)45(3,4)5/h10-14,17,20-26,30,50H,9,15-16,18-19,27H2,1-8H3
InChIKeyYRWRDDMSZFGRKR-UHFFFAOYSA-N
XLogP9.62
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.95
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 46908222
[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate
CID 59473763
Acetic acid 2-(5-{tert-butoxycarbonyl-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amino}-1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester
CID 59473775
Acetic acid 2-{5-[5-(1-amino-1-methyl-ethyl)-pyridin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl}-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester
CID 59473787
tert-butyl 4-(6-(6-(3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-2-(hydroxymethyl)phenyl)-2-methyl-3-oxo-2,3-dihydropyridazin-4-ylamino)pyridin-3-yl)piperidine-1-carboxylate
CID 66742289
tert-butyl 6-(6-(6-(2-(acetoxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)phenyl)-2-methyl-3-oxo-2,3-dihydropyridazin-4-ylamino)pyridin-3-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 66742494
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742526
[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
CID 66742590
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(1-methyl-5-(5-(1-methylpiperidin-4-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742604
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742797
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(1-methyl-5-(5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742884
[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
CID 66742937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate (CID 123709567) is tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate is CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cn2ccnc12.
What is the InChIKey of tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The InChIKey is YRWRDDMSZFGRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN6O5/c1-9-29-21-31(30-15-18-51(19-16-30)44(56)58-46(6,7)8)13-14-38(29)50-39-23-33(26-52-20-17-48-42(39)52)35-11-10-12-40(36(35)27-57-28(2)54)53-43(55)41-32(25-49-53)22-34(24-37(41)47)45(3,4)5/h10-14,17,20-26,30,50H,9,15-16,18-19,27H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate has a molecular weight of 786.95 g/mol, XLogP of 9.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123709567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).