5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one

C38H45N7O4 — CID 15605201

IUPAC5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CN4C=CC5C(=C4)NC(=O)N5CCOCc4ccccc4)cc32)c1
InChIInChI=1S/C38H45N7O4/c1-28-8-11-36(46)31(22-28)25-45-35-23-30(9-10-32(35)40-37(45)39-13-5-14-42-16-19-48-20-17-42)24-43-15-12-34-33(26-43)41-38(47)44(34)18-21-49-27-29-6-3-2-4-7-29/h2-4,6-12,15,22-23,26,34,46H,5,13-14,16-21,24-25,27H2,1H3,(H,39,40)(H,41,47)
InChIKeyYJNFWWKZPXXBHP-UHFFFAOYSA-N
MW663.82 g/mol
LogP5.01
Rot. Bonds14

About 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one

5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one (PubChem CID 15605201) has the molecular formula C38H45N7O4 and a molecular weight of 663.82 g/mol. Its IUPAC name is 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one
PubChem CID15605201
Molecular FormulaC38H45N7O4
Molecular Weight663.82 g/mol
Exact Mass663.35
IUPAC Name5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CN4C=CC5C(=C4)NC(=O)N5CCOCc4ccccc4)cc32)c1
InChIInChI=1S/C38H45N7O4/c1-28-8-11-36(46)31(22-28)25-45-35-23-30(9-10-32(35)40-37(45)39-13-5-14-42-16-19-48-20-17-42)24-43-15-12-34-33(26-43)41-38(47)44(34)18-21-49-27-29-6-3-2-4-7-29/h2-4,6-12,15,22-23,26,34,46H,5,13-14,16-21,24-25,27H2,1H3,(H,39,40)(H,41,47)
InChIKeyYJNFWWKZPXXBHP-UHFFFAOYSA-N
XLogP5.01
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one (CID 15605201) is 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CN4C=CC5C(=C4)NC(=O)N5CCOCc4ccccc4)cc32)c1.
What is the InChIKey of 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is YJNFWWKZPXXBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O4/c1-28-8-11-36(46)31(22-28)25-45-35-23-30(9-10-32(35)40-37(45)39-13-5-14-42-16-19-48-20-17-42)24-43-15-12-34-33(26-43)41-38(47)44(34)18-21-49-27-29-6-3-2-4-7-29/h2-4,6-12,15,22-23,26,34,46H,5,13-14,16-21,24-25,27H2,1H3,(H,39,40)(H,41,47).
What are the key properties of 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one?
5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 663.82 g/mol, XLogP of 5.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-1-(2-phenylmethoxyethyl)-3,7a-dihydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 15605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).