[5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate

C54H55N7O11 — CID 155301528

About [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate

[5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate (PubChem CID 155301528) has the molecular formula C54H55N7O11 and a molecular weight of 978.07 g/mol. Its IUPAC name is [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate
• PubChem CID: 155301528
• Molecular Formula: C54H55N7O11
• Molecular Weight: 978.07 g/mol
• Exact Mass: 977.40
• IUPAC Name: [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N(C)CCC(=O)OC3(CC)C(=O)OCC(C=O)=C3/C=C3/c4nc5ccc(O)cc5c(CC)c4CN3C)cc2)cc1
• InChI: InChI=1S/C54H55N7O11/c1-8-37-39-23-34(63)15-20-43(39)56-48-41(37)27-60(7)44(48)25-42-32(28-62)29-70-53(69)54(42,9-2)72-47(66)21-22-59(6)52(68)31-11-16-35(17-12-31)71-36-18-13-33(14-19-36)61-49(57-58-50(61)51(67)55-10-3)40-24-38(30(4)5)45(64)26-46(40)65/h11-20,23-26,28,30,63-65H,8-10,21-22,27,29H2,1-7H3,(H,55,67)/b44-25-
• InChIKey: HGJMMRINAMOWGD-YNBIHHNOSA-N
• XLogP: 7.52
• TPSA: 235.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.07
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate?

The IUPAC name of [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate (CID 155301528) is [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate.

What is the SMILES notation for [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate?

The canonical SMILES for [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N(C)CCC(=O)OC3(CC)C(=O)OCC(C=O)=C3/C=C3/c4nc5ccc(O)cc5c(CC)c4CN3C)cc2)cc1.

What is the InChIKey of [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate?

The InChIKey is HGJMMRINAMOWGD-YNBIHHNOSA-N. The full InChI is InChI=1S/C54H55N7O11/c1-8-37-39-23-34(63)15-20-43(39)56-48-41(37)27-60(7)44(48)25-42-32(28-62)29-70-53(69)54(42,9-2)72-47(66)21-22-59(6)52(68)31-11-16-35(17-12-31)71-36-18-13-33(14-19-36)61-49(57-58-50(61)51(67)55-10-3)40-24-38(30(4)5)45(64)26-46(40)65/h11-20,23-26,28,30,63-65H,8-10,21-22,27,29H2,1-7H3,(H,55,67)/b44-25-.

What are the key properties of [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate?

[5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate has a molecular weight of 978.07 g/mol, XLogP of 7.52, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2H-pyran-5-yl] 3-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 155301528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).