2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C29H36N6O2 — CID 24799091

IUPAC2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H36N6O2/c1-20-4-3-5-24(16-20)30-18-22-7-8-25-27(17-22)35(19-26-28(37)9-6-21(2)31-26)29(33-25)32-23-10-12-34(13-11-23)14-15-36/h3-9,16-17,23,30,36-37H,10-15,18-19H2,1-2H3,(H,32,33)
InChIKeyNOJNULSFUCPSJN-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.28
Rot. Bonds9

About 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799091) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24799091
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H36N6O2/c1-20-4-3-5-24(16-20)30-18-22-7-8-25-27(17-22)35(19-26-28(37)9-6-21(2)31-26)29(33-25)32-23-10-12-34(13-11-23)14-15-36/h3-9,16-17,23,30,36-37H,10-15,18-19H2,1-2H3,(H,32,33)
InChIKeyNOJNULSFUCPSJN-UHFFFAOYSA-N
XLogP4.28
TPSA98.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799091) is 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cccc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is NOJNULSFUCPSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20-4-3-5-24(16-20)30-18-22-7-8-25-27(17-22)35(19-26-28(37)9-6-21(2)31-26)29(33-25)32-23-10-12-34(13-11-23)14-15-36/h3-9,16-17,23,30,36-37H,10-15,18-19H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 500.65 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-6-[(3-methylanilino)methyl]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).