ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid

C70H92N12O8 — CID 158977639

About ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid

ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid (PubChem CID 158977639) has the molecular formula C70H92N12O8 and a molecular weight of 1229.58 g/mol. Its IUPAC name is ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid.

Molecular Properties

• Compound Name: ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid
• PubChem CID: 158977639
• Molecular Formula: C70H92N12O8
• Molecular Weight: 1229.58 g/mol
• Exact Mass: 1228.72
• IUPAC Name: ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid
• SMILES: CCOC(=O)CCCN(Cc1ccc2nc(NCCCN3CCOCC3)n(Cc3nc(C)ccc3O)c2c1)c1cc(C)cc(C)c1.Cc1cc(C)cc(N(CCCC(=O)O)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
• InChI: InChI=1S/C36H48N6O4.C34H44N6O4/c1-5-46-35(44)8-6-15-41(30-21-26(2)20-27(3)22-30)24-29-10-11-31-33(23-29)42(25-32-34(43)12-9-28(4)38-32)36(39-31)37-13-7-14-40-16-18-45-19-17-40;1-24-18-25(2)20-28(19-24)39(13-4-6-33(42)43)22-27-8-9-29-31(21-27)40(23-30-32(41)10-7-26(3)36-30)34(37-29)35-11-5-12-38-14-16-44-17-15-38/h9-12,20-23,43H,5-8,13-19,24-25H2,1-4H3,(H,37,39);7-10,18-21,41H,4-6,11-17,22-23H2,1-3H3,(H,35,37)(H,42,43)
• InChIKey: JOPAIUOXHTYMRL-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 220.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.58
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid?

The IUPAC name of ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid (CID 158977639) is ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid.

What is the SMILES notation for ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid?

The canonical SMILES for ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid is CCOC(=O)CCCN(Cc1ccc2nc(NCCCN3CCOCC3)n(Cc3nc(C)ccc3O)c2c1)c1cc(C)cc(C)c1.Cc1cc(C)cc(N(CCCC(=O)O)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.

What is the InChIKey of ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid?

The InChIKey is JOPAIUOXHTYMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O4.C34H44N6O4/c1-5-46-35(44)8-6-15-41(30-21-26(2)20-27(3)22-30)24-29-10-11-31-33(23-29)42(25-32-34(43)12-9-28(4)38-32)36(39-31)37-13-7-14-40-16-18-45-19-17-40;1-24-18-25(2)20-28(19-24)39(13-4-6-33(42)43)22-27-8-9-29-31(21-27)40(23-30-32(41)10-7-26(3)36-30)34(37-29)35-11-5-12-38-14-16-44-17-15-38/h9-12,20-23,43H,5-8,13-19,24-25H2,1-4H3,(H,37,39);7-10,18-21,41H,4-6,11-17,22-23H2,1-3H3,(H,35,37)(H,42,43).

What are the key properties of ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid?

ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid has a molecular weight of 1229.58 g/mol, XLogP of 10.71, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoic acid is sourced from PubChem (CID 158977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).