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

C36H40FN8O3+ — CID 70319501

IUPAC1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccc(F)cc4)cc32)n1
InChIInChI=1S/C36H39FN8O3/c1-25-3-10-34(46)31(39-25)24-45-33-21-27(6-9-29(33)40-35(45)38-13-2-14-42-17-19-48-20-18-42)22-43-15-12-32-30(23-43)41-36(47)44(32)16-11-26-4-7-28(37)8-5-26/h3-10,12,15,21,23H,2,11,13-14,16-20,22,24H2,1H3,(H2-,38,40,41,46,47)/p+1
InChIKeyBMRZBNGJNVKNNM-UHFFFAOYSA-O
MW651.77 g/mol
LogP3.99
Rot. Bonds12

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

1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one (PubChem CID 70319501) has the molecular formula C36H40FN8O3+ and a molecular weight of 651.77 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
PubChem CID70319501
Molecular FormulaC36H40FN8O3+
Molecular Weight651.77 g/mol
Exact Mass651.32
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccc(F)cc4)cc32)n1
InChIInChI=1S/C36H39FN8O3/c1-25-3-10-34(46)31(39-25)24-45-33-21-27(6-9-29(33)40-35(45)38-13-2-14-42-17-19-48-20-18-42)22-43-15-12-32-30(23-43)41-36(47)44(32)16-11-26-4-7-28(37)8-5-26/h3-10,12,15,21,23H,2,11,13-14,16-20,22,24H2,1H3,(H2-,38,40,41,46,47)/p+1
InChIKeyBMRZBNGJNVKNNM-UHFFFAOYSA-O
XLogP3.99
TPSA117.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 53.99
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 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one (CID 70319501) is 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C[n+]4ccc5c(c4)[nH]c(=O)n5CCc4ccc(F)cc4)cc32)n1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The InChIKey is BMRZBNGJNVKNNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39FN8O3/c1-25-3-10-34(46)31(39-25)24-45-33-21-27(6-9-29(33)40-35(45)38-13-2-14-42-17-19-48-20-18-42)22-43-15-12-32-30(23-43)41-36(47)44(32)16-11-26-4-7-28(37)8-5-26/h3-10,12,15,21,23H,2,11,13-14,16-20,22,24H2,1H3,(H2-,38,40,41,46,47)/p+1.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one has a molecular weight of 651.77 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-5-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one is sourced from PubChem (CID 70319501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).