[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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate

C46H49N7O9 — CID 145159941

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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate (PubChem CID 145159941) has the molecular formula C46H49N7O9 and a molecular weight of 843.94 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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate
• PubChem CID: 145159941
• Molecular Formula: C46H49N7O9
• Molecular Weight: 843.94 g/mol
• Exact Mass: 843.36
• 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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate
• SMILES: CCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(CC)OC(=O)CN1CCN(c3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC1)N(C)C2
• InChI: InChI=1S/C46H49N7O9/c1-6-31-33-18-30(55)12-13-37(33)47-42-35(31)22-50(5)38(42)20-36-27(24-54)25-61-44(59)46(36,7-2)62-41(58)23-51-14-16-52(17-15-51)28-8-10-29(11-9-28)53-43(48-49-45(53)60)34-19-32(26(3)4)39(56)21-40(34)57/h8-13,18-21,24,26,55-57H,6-7,14-17,22-23,25H2,1-5H3,(H,49,60)/b38-20-
• InChIKey: ARKIKDJKDQAHBP-KWQVAVEISA-N
• XLogP: 4.93
• TPSA: 203.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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] 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate (CID 145159941) 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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate is CCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(CC)OC(=O)CN1CCN(c3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC1)N(C)C2.

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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate?

The InChIKey is ARKIKDJKDQAHBP-KWQVAVEISA-N. The full InChI is InChI=1S/C46H49N7O9/c1-6-31-33-18-30(55)12-13-37(33)47-42-35(31)22-50(5)38(42)20-36-27(24-54)25-61-44(59)46(36,7-2)62-41(58)23-51-14-16-52(17-15-51)28-8-10-29(11-9-28)53-43(48-49-45(53)60)34-19-32(26(3)4)39(56)21-40(34)57/h8-13,18-21,24,26,55-57H,6-7,14-17,22-23,25H2,1-5H3,(H,49,60)/b38-20-.

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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate has a molecular weight of 843.94 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 15 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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 145159941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).