5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one

C36H41N8O3+ — CID 70320052

IUPAC5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccccc4)cc32)n1
InChIInChI=1S/C36H40N8O3/c1-26-8-11-34(45)31(38-26)25-44-33-22-28(9-10-29(33)39-35(44)37-14-5-15-41-18-20-47-21-19-41)23-42-16-13-32-30(24-42)40-36(46)43(32)17-12-27-6-3-2-4-7-27/h2-4,6-11,13,16,22,24H,5,12,14-15,17-21,23,25H2,1H3,(H2-,37,39,40,45,46)/p+1
InChIKeyLJVONOBJHZPRDM-UHFFFAOYSA-O
MW633.78 g/mol
LogP3.85
Rot. Bonds12

About 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one

5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one (PubChem CID 70320052) has the molecular formula C36H41N8O3+ and a molecular weight of 633.78 g/mol. Its IUPAC name is 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one.

Molecular Properties

Compound Name5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one
PubChem CID70320052
Molecular FormulaC36H41N8O3+
Molecular Weight633.78 g/mol
Exact Mass633.33
IUPAC Name5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccccc4)cc32)n1
InChIInChI=1S/C36H40N8O3/c1-26-8-11-34(45)31(38-26)25-44-33-22-28(9-10-29(33)39-35(44)37-14-5-15-41-18-20-47-21-19-41)23-42-16-13-32-30(24-42)40-36(46)43(32)17-12-27-6-3-2-4-7-27/h2-4,6-11,13,16,22,24H,5,12,14-15,17-21,23,25H2,1H3,(H2-,37,39,40,45,46)/p+1
InChIKeyLJVONOBJHZPRDM-UHFFFAOYSA-O
XLogP3.85
TPSA117.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.78
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The IUPAC name of 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one (CID 70320052) is 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one.
What is the SMILES notation for 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The canonical SMILES for 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccccc4)cc32)n1.
What is the InChIKey of 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The InChIKey is LJVONOBJHZPRDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40N8O3/c1-26-8-11-34(45)31(38-26)25-44-33-22-28(9-10-29(33)39-35(44)37-14-5-15-41-18-20-47-21-19-41)23-42-16-13-32-30(24-42)40-36(46)43(32)17-12-27-6-3-2-4-7-27/h2-4,6-11,13,16,22,24H,5,12,14-15,17-21,23,25H2,1H3,(H2-,37,39,40,45,46)/p+1.
What are the key properties of 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one has a molecular weight of 633.78 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-5-ium-2-one is sourced from PubChem (CID 70320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).