5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate

C45H50N8O9 — CID 144926396

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate (PubChem CID 144926396) has the molecular formula C45H50N8O9 and a molecular weight of 846.94 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate
• PubChem CID: 144926396
• Molecular Formula: C45H50N8O9
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.37
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate
• SMILES: CC(C)c1cc(-c2nnc(C(=O)NCCN(C)C)n2-c2cccnc2)c(O)cc1O.CCc1c2c(nc3ccc(OC=O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(O)CC)N(C)C2
• InChI: InChI=1S/C24H24N2O6.C21H26N6O3/c1-4-16-17-8-15(32-13-28)6-7-20(17)25-22-18(16)10-26(3)21(22)9-19-14(11-27)12-31-23(29)24(19,30)5-2;1-13(2)15-10-16(18(29)11-17(15)28)19-24-25-20(21(30)23-8-9-26(3)4)27(19)14-6-5-7-22-12-14/h6-9,11,13,30H,4-5,10,12H2,1-3H3;5-7,10-13,28-29H,8-9H2,1-4H3,(H,23,30)/b21-9+
• InChIKey: DRNMKWZCPXBHCZ-CSFJJMQLSA-N
• XLogP: 4.47
• TPSA: 222.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	4.47
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-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate (CID 144926396) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate is CC(C)c1cc(-c2nnc(C(=O)NCCN(C)C)n2-c2cccnc2)c(O)cc1O.CCc1c2c(nc3ccc(OC=O)cc13)/C(=C/C1=C(C=O)COC(=O)C1(O)CC)N(C)C2.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate?

The InChIKey is DRNMKWZCPXBHCZ-CSFJJMQLSA-N. The full InChI is InChI=1S/C24H24N2O6.C21H26N6O3/c1-4-16-17-8-15(32-13-28)6-7-20(17)25-22-18(16)10-26(3)21(22)9-19-14(11-27)12-31-23(29)24(19,30)5-2;1-13(2)15-10-16(18(29)11-17(15)28)19-24-25-20(21(30)23-8-9-26(3)4)27(19)14-6-5-7-22-12-14/h6-9,11,13,30H,4-5,10,12H2,1-3H3;5-7,10-13,28-29H,8-9H2,1-4H3,(H,23,30)/b21-9+;.

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate has a molecular weight of 846.94 g/mol, XLogP of 4.47, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide;[(3Z)-9-ethyl-3-[(5-ethyl-3-formyl-5-hydroxy-6-oxo-2H-pyran-4-yl)methylidene]-2-methyl-1H-pyrrolo[3,4-b]quinolin-7-yl] formate is sourced from PubChem (CID 144926396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).