acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate

C68H81N13O13 — CID 118732745

IUPACacetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CCCCc4cn(CCN5C(=O)/C(=C\C=C\C=C6\N(CCC(=O)OCOC(C)=O)c7ccc(C(=O)OCOC(C)=O)cc7C6(C)C)C(=O)N(CC)C5=O)nn4)CC3)nc2)cc2c1cnn2C(C)C
InChIInChI=1S/C68H81N13O13/c1-10-16-47-33-44(5)72-63(86)54(47)38-70-62(85)53-34-50(36-58-55(53)39-71-81(58)43(3)4)49-21-23-60(69-37-49)76-29-27-75(28-30-76)25-15-14-17-51-40-77(74-73-51)31-32-80-65(88)52(64(87)78(11-2)67(80)90)18-12-13-19-59-68(8,9)56-35-48(66(89)94-42-92-46(7)83)20-22-57(56)79(59)26-24-61(84)93-41-91-45(6)82/h12-13,18-23,33-37,39-40,43H,10-11,14-17,24-32,38,41-42H2,1-9H3,(H,70,85)(H,72,86)/b13-12+,52-18-,59-19+
InChIKeyKPLMFJOHLDZNOO-DRBIZZBNSA-N
MW1288.47 g/mol
LogP7.40
Rot. Bonds27

About acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate

acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate (PubChem CID 118732745) has the molecular formula C68H81N13O13 and a molecular weight of 1288.47 g/mol. Its IUPAC name is acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
PubChem CID118732745
Molecular FormulaC68H81N13O13
Molecular Weight1288.47 g/mol
Exact Mass1287.61
IUPAC Nameacetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CCCCc4cn(CCN5C(=O)/C(=C\C=C\C=C6\N(CCC(=O)OCOC(C)=O)c7ccc(C(=O)OCOC(C)=O)cc7C6(C)C)C(=O)N(CC)C5=O)nn4)CC3)nc2)cc2c1cnn2C(C)C
InChIInChI=1S/C68H81N13O13/c1-10-16-47-33-44(5)72-63(86)54(47)38-70-62(85)53-34-50(36-58-55(53)39-71-81(58)43(3)4)49-21-23-60(69-37-49)76-29-27-75(28-30-76)25-15-14-17-51-40-77(74-73-51)31-32-80-65(88)52(64(87)78(11-2)67(80)90)18-12-13-19-59-68(8,9)56-35-48(66(89)94-42-92-46(7)83)20-22-57(56)79(59)26-24-61(84)93-41-91-45(6)82/h12-13,18-23,33-37,39-40,43H,10-11,14-17,24-32,38,41-42H2,1-9H3,(H,70,85)(H,72,86)/b13-12+,52-18-,59-19+
InChIKeyKPLMFJOHLDZNOO-DRBIZZBNSA-N
XLogP7.40
TPSA295.99 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.47
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate with MolForge

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Related Compounds

acetyloxymethyl (2Z)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4E)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate
CID 177372793
[[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate
CID 176591433
methyl 3-fluoro-4-[4-[3-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]propyl]piperidin-1-yl]benzoate
CID 177902331
benzyl 1-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(pyrazin-2-ylamino)indazole-6-carboxylate
CID 68179010
4-benzyl-1-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-3-(pyrazin-2-ylamino)indazole-6-carboxylic acid
CID 68179065
methyl 5-[4-[[(2R)-2-[(3-cyclohexyl-2-pyridin-2-ylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]pyridine-3-carboxylate
CID 117898888
Methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate
CID 139425458
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoline-6-carboxylate
CID 141447990
1,3-dimethyl-5-propan-2-ylpyrazolo[3,4-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)pyrazolo[3,4-c]pyridine;2-methoxy-3-(4-propan-2-yl-2-pyridinyl)pyridine;1-methyl-5-propan-2-yl-3H-indol-2-one;1-methyl-4-(4-propan-2-yl-2-pyridinyl)-3H-indol-2-one;1-methyl-5-(4-propan-2-yl-2-pyridinyl)-3H-indol-2-one;5-propan-2-yl-1,3-dihydroindol-2-one;5-(4-propan-2-yl-2-pyridinyl)-1,3-dihydroindol-2-one;3-(4-propan-2-yl-2-pyridinyl)-1H-pyridin-2-one;2-(4-propan-2-yl-2-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 157203725
3-tert-butylimidazo[1,2-b]pyridazine;6-tert-butyl-1H-indole-4-carboxylic acid;4-tert-butylisoquinoline;5-tert-butyl-3-methyl-2H-indazole;5-tert-butylquinoline;methane;methyl 3-tert-butyl-4-methylbenzoate
CID 157544281
[cyclopropyl-[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl pyridine-3-carboxylate;[cyclopropyl-[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl pyridine-3-carboxylate;[cyclopropyl-[5-methyl-4-[2-methyl-5-(2H-pyrrol-5-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 158765499
2-[1-[[6-[(4-Methylbenzoyl)amino]-3-pyridinyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-[(1-methylpyrrole-3-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[5-(naphthalene-2-carbonylamino)pyrazin-2-yl]methyl]indazol-3-yl]acetic acid
CID 159963416

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate?
The IUPAC name of acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate (CID 118732745) is acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate.
What is the SMILES notation for acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate?
The canonical SMILES for acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CCCCc4cn(CCN5C(=O)/C(=C\C=C\C=C6\N(CCC(=O)OCOC(C)=O)c7ccc(C(=O)OCOC(C)=O)cc7C6(C)C)C(=O)N(CC)C5=O)nn4)CC3)nc2)cc2c1cnn2C(C)C.
What is the InChIKey of acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate?
The InChIKey is KPLMFJOHLDZNOO-DRBIZZBNSA-N. The full InChI is InChI=1S/C68H81N13O13/c1-10-16-47-33-44(5)72-63(86)54(47)38-70-62(85)53-34-50(36-58-55(53)39-71-81(58)43(3)4)49-21-23-60(69-37-49)76-29-27-75(28-30-76)25-15-14-17-51-40-77(74-73-51)31-32-80-65(88)52(64(87)78(11-2)67(80)90)18-12-13-19-59-68(8,9)56-35-48(66(89)94-42-92-46(7)83)20-22-57(56)79(59)26-24-61(84)93-41-91-45(6)82/h12-13,18-23,33-37,39-40,43H,10-11,14-17,24-32,38,41-42H2,1-9H3,(H,70,85)(H,72,86)/b13-12+,52-18-,59-19+.
What are the key properties of acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate?
acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate has a molecular weight of 1288.47 g/mol, XLogP of 7.40, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2E)-1-[3-(acetyloxymethoxy)-3-oxopropyl]-2-[(E,4Z)-4-[1-ethyl-3-[2-[4-[4-[4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butyl]triazol-1-yl]ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethylindole-5-carboxylate is sourced from PubChem (CID 118732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).