[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate

C58H62N8O11 — CID 138526217

IUPAC[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(N(CC)C(=O)Oc4ccc5nc6c(c(CC)c5c4)CN(C)/C6=C\C(=C(/C=O)COC)C4(C=O)CO4)CC3)cc2)cc1
InChIInChI=1S/C58H62N8O11/c1-8-42-44-25-41(19-20-48(44)60-52-46(42)29-63(6)49(52)27-47(36(30-67)31-74-7)58(32-68)33-75-58)77-57(73)65(10-3)37-21-23-64(24-22-37)56(72)35-11-15-39(16-12-35)76-40-17-13-38(14-18-40)66-53(61-62-54(66)55(71)59-9-2)45-26-43(34(4)5)50(69)28-51(45)70/h11-20,25-28,30,32,34,37,69-70H,8-10,21-24,29,31,33H2,1-7H3,(H,59,71)/b47-36-,49-27-
InChIKeyTYIIMBDUNXANLV-YFHXDZRSSA-N
MW1047.18 g/mol
LogP8.14
Rot. Bonds18

About [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate

[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 138526217) has the molecular formula C58H62N8O11 and a molecular weight of 1047.18 g/mol. Its IUPAC name is [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID138526217
Molecular FormulaC58H62N8O11
Molecular Weight1047.18 g/mol
Exact Mass1046.45
IUPAC Name[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(N(CC)C(=O)Oc4ccc5nc6c(c(CC)c5c4)CN(C)/C6=C\C(=C(/C=O)COC)C4(C=O)CO4)CC3)cc2)cc1
InChIInChI=1S/C58H62N8O11/c1-8-42-44-25-41(19-20-48(44)60-52-46(42)29-63(6)49(52)27-47(36(30-67)31-74-7)58(32-68)33-75-58)77-57(73)65(10-3)37-21-23-64(24-22-37)56(72)35-11-15-39(16-12-35)76-40-17-13-38(14-18-40)66-53(61-62-54(66)55(71)59-9-2)45-26-43(34(4)5)50(69)28-51(45)70/h11-20,25-28,30,32,34,37,69-70H,8-10,21-24,29,31,33H2,1-7H3,(H,59,71)/b47-36-,49-27-
InChIKeyTYIIMBDUNXANLV-YFHXDZRSSA-N
XLogP8.14
TPSA231.38 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.18
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate (CID 138526217) is [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(N(CC)C(=O)Oc4ccc5nc6c(c(CC)c5c4)CN(C)/C6=C\C(=C(/C=O)COC)C4(C=O)CO4)CC3)cc2)cc1.
What is the InChIKey of [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is TYIIMBDUNXANLV-YFHXDZRSSA-N. The full InChI is InChI=1S/C58H62N8O11/c1-8-42-44-25-41(19-20-48(44)60-52-46(42)29-63(6)49(52)27-47(36(30-67)31-74-7)58(32-68)33-75-58)77-57(73)65(10-3)37-21-23-64(24-22-37)56(72)35-11-15-39(16-12-35)76-40-17-13-38(14-18-40)66-53(61-62-54(66)55(71)59-9-2)45-26-43(34(4)5)50(69)28-51(45)70/h11-20,25-28,30,32,34,37,69-70H,8-10,21-24,29,31,33H2,1-7H3,(H,59,71)/b47-36-,49-27-.
What are the key properties of [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate?
[(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 1047.18 g/mol, XLogP of 8.14, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-9-ethyl-3-[(E)-3-formyl-2-(2-formyloxiran-2-yl)-4-methoxybut-2-enylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] N-[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 138526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).