1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

C58H72N6O9 — CID 161465576

About 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (PubChem CID 161465576) has the molecular formula C58H72N6O9 and a molecular weight of 997.25 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
• PubChem CID: 161465576
• Molecular Formula: C58H72N6O9
• Molecular Weight: 997.25 g/mol
• Exact Mass: 996.54
• IUPAC Name: 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
• SMILES: CC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1O.CC(C)OC(=O)c1cccc(N)c1.Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
• InChI: InChI=1S/C29H35N3O4.C19H24N2O3.C10H13NO2/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-15(22)17-14-18(16-6-3-2-4-7-16)21(19(17)23)9-5-8-20-10-12-24-13-11-20;1-7(2)13-10(12)8-4-3-5-9(11)6-8/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);2-4,6-7,14,23H,5,8-13H2,1H3;3-7H,11H2,1-2H3
• InChIKey: WCJPJZDKSMKMCT-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 179.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.25
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?

The IUPAC name of 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (CID 161465576) is 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.

What is the SMILES notation for 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?

The canonical SMILES for 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is CC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1O.CC(C)OC(=O)c1cccc(N)c1.Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.

What is the InChIKey of 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?

The InChIKey is WCJPJZDKSMKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4.C19H24N2O3.C10H13NO2/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-15(22)17-14-18(16-6-3-2-4-7-16)21(19(17)23)9-5-8-20-10-12-24-13-11-20;1-7(2)13-10(12)8-4-3-5-9(11)6-8/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);2-4,6-7,14,23H,5,8-13H2,1H3;3-7H,11H2,1-2H3.

What are the key properties of 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?

1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate has a molecular weight of 997.25 g/mol, XLogP of 9.62, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;propan-2-yl 3-aminobenzoate;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 161465576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).