[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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate

C47H53N7O9 — CID 144926476

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate

[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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate (PubChem CID 144926476) has the molecular formula C47H53N7O9 and a molecular weight of 859.98 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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate.

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate
• PubChem CID: 144926476
• Molecular Formula: C47H53N7O9
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.39
• 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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate
• SMILES: C=NNC(=O)N(Cc1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(CC(=O)OC3(CC)C(=O)OCC(C=O)=C3/C=C3/c4nc5ccc(O)cc5c(CC)c4CN3C)CC2)cc1
• InChI: InChI=1S/C47H53N7O9/c1-7-34-36-20-33(56)13-14-39(36)49-44-37(34)24-51(6)40(44)21-38-30(26-55)27-62-45(60)47(38,8-2)63-43(59)25-52-15-17-53(18-16-52)31-9-11-32(12-10-31)54(46(61)50-48-5)23-29-19-35(28(3)4)42(58)22-41(29)57/h9-14,19-22,26,28,56-58H,5,7-8,15-18,23-25,27H2,1-4,6H3,(H,50,61)/b40-21-
• InChIKey: PMGLFJHAVHANCU-FFKGLWRNSA-N
• XLogP: 5.72
• TPSA: 197.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate?

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate (CID 144926476) 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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate.

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate?

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate is C=NNC(=O)N(Cc1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(CC(=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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate?

The InChIKey is PMGLFJHAVHANCU-FFKGLWRNSA-N. The full InChI is InChI=1S/C47H53N7O9/c1-7-34-36-20-33(56)13-14-39(36)49-44-37(34)24-51(6)40(44)21-38-30(26-55)27-62-45(60)47(38,8-2)63-43(59)25-52-15-17-53(18-16-52)31-9-11-32(12-10-31)54(46(61)50-48-5)23-29-19-35(28(3)4)42(58)22-41(29)57/h9-14,19-22,26,28,56-58H,5,7-8,15-18,23-25,27H2,1-4,6H3,(H,50,61)/b40-21-.

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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate?

[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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 859.98 g/mol, XLogP of 5.72, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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] 2-[4-[4-[(2,4-dihydroxy-5-propan-2-ylphenyl)methyl-[(methylideneamino)carbamoyl]amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 144926476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).