2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C26H37N5O2 — CID 5279733

IUPAC2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CC(O)C(C)(C)C)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C26H37N5O2/c1-17-7-6-8-21-24(17)29-25(31(21)15-20-22(32)10-9-18(2)27-20)28-19-11-13-30(14-12-19)16-23(33)26(3,4)5/h6-10,19,23,32-33H,11-16H2,1-5H3,(H,28,29)
InChIKeyYPULKFFGNHVHJX-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.09
Rot. Bonds6

About 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 5279733) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID5279733
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CC(O)C(C)(C)C)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C26H37N5O2/c1-17-7-6-8-21-24(17)29-25(31(21)15-20-22(32)10-9-18(2)27-20)28-19-11-13-30(14-12-19)16-23(33)26(3,4)5/h6-10,19,23,32-33H,11-16H2,1-5H3,(H,28,29)
InChIKeyYPULKFFGNHVHJX-UHFFFAOYSA-N
XLogP4.09
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 5279733) is 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NC3CCN(CC(O)C(C)(C)C)CC3)nc3c(C)cccc32)n1.
What is the InChIKey of 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is YPULKFFGNHVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-17-7-6-8-21-24(17)29-25(31(21)15-20-22(32)10-9-18(2)27-20)28-19-11-13-30(14-12-19)16-23(33)26(3,4)5/h6-10,19,23,32-33H,11-16H2,1-5H3,(H,28,29).
What are the key properties of 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 451.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 5279733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).