2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C34H45N7O2 — CID 59833422

IUPAC2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCN5CCOCC5)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C34H45N7O2/c1-24-18-25(2)20-29(19-24)35-22-27-5-6-30-32(21-27)41(23-31-33(42)7-4-26(3)36-31)34(38-30)37-28-8-10-39(11-9-28)12-13-40-14-16-43-17-15-40/h4-7,18-21,28,35,42H,8-17,22-23H2,1-3H3,(H,37,38)
InChIKeyIUQDRPCEEOHMIP-UHFFFAOYSA-N
MW583.78 g/mol
LogP4.93
Rot. Bonds10

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 59833422) has the molecular formula C34H45N7O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID59833422
Molecular FormulaC34H45N7O2
Molecular Weight583.78 g/mol
Exact Mass583.36
IUPAC Name2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCN5CCOCC5)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C34H45N7O2/c1-24-18-25(2)20-29(19-24)35-22-27-5-6-30-32(21-27)41(23-31-33(42)7-4-26(3)36-31)34(38-30)37-28-8-10-39(11-9-28)12-13-40-14-16-43-17-15-40/h4-7,18-21,28,35,42H,8-17,22-23H2,1-3H3,(H,37,38)
InChIKeyIUQDRPCEEOHMIP-UHFFFAOYSA-N
XLogP4.93
TPSA90.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 59833422) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCN5CCOCC5)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is IUQDRPCEEOHMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O2/c1-24-18-25(2)20-29(19-24)35-22-27-5-6-30-32(21-27)41(23-31-33(42)7-4-26(3)36-31)34(38-30)37-28-8-10-39(11-9-28)12-13-40-14-16-43-17-15-40/h4-7,18-21,28,35,42H,8-17,22-23H2,1-3H3,(H,37,38).
What are the key properties of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 583.78 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 59833422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).