4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide

C35H47N7O3 — CID 70333663

About 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide

4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide (PubChem CID 70333663) has the molecular formula C35H47N7O3 and a molecular weight of 613.81 g/mol. Its IUPAC name is 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide.

Molecular Properties

• Compound Name: 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide
• PubChem CID: 70333663
• Molecular Formula: C35H47N7O3
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.37
• IUPAC Name: 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide
• SMILES: COc1ccc(C)nc1Cn1c(NCCCN2CCOCC2)nc2ccc(CN(CCCC(N)=O)c3cc(C)cc(C)c3)cc21
• InChI: InChI=1S/C35H47N7O3/c1-25-19-26(2)21-29(20-25)41(14-5-7-34(36)43)23-28-9-10-30-32(22-28)42(24-31-33(44-4)11-8-27(3)38-31)35(39-30)37-12-6-13-40-15-17-45-18-16-40/h8-11,19-22H,5-7,12-18,23-24H2,1-4H3,(H2,36,43)(H,37,39)
• InChIKey: HMCGKGLHAVQREO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?

The IUPAC name of 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide (CID 70333663) is 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide.

What is the SMILES notation for 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?

The canonical SMILES for 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide is COc1ccc(C)nc1Cn1c(NCCCN2CCOCC2)nc2ccc(CN(CCCC(N)=O)c3cc(C)cc(C)c3)cc21.

What is the InChIKey of 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?

The InChIKey is HMCGKGLHAVQREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O3/c1-25-19-26(2)21-29(20-25)41(14-5-7-34(36)43)23-28-9-10-30-32(22-28)42(24-31-33(44-4)11-8-27(3)38-31)35(39-30)37-12-6-13-40-15-17-45-18-16-40/h8-11,19-22H,5-7,12-18,23-24H2,1-4H3,(H2,36,43)(H,37,39).

What are the key properties of 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?

4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide has a molecular weight of 613.81 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[[3-[(3-methoxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide is sourced from PubChem (CID 70333663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).