methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate

C25H33N5O4 — CID 5279734

IUPACmethyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate
SMILESCOC(=O)COCCN1CCC(Nc2nc3c(C)cccc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C25H33N5O4/c1-17-5-4-6-21-24(17)28-25(30(21)15-20-22(31)8-7-18(2)26-20)27-19-9-11-29(12-10-19)13-14-34-16-23(32)33-3/h4-8,19,31H,9-16H2,1-3H3,(H,27,28)
InChIKeyHCIOZXKYSIKJCG-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.87
Rot. Bonds9

About methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate

methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate (PubChem CID 5279734) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate
PubChem CID5279734
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Namemethyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate
SMILESCOC(=O)COCCN1CCC(Nc2nc3c(C)cccc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C25H33N5O4/c1-17-5-4-6-21-24(17)28-25(30(21)15-20-22(31)8-7-18(2)26-20)27-19-9-11-29(12-10-19)13-14-34-16-23(32)33-3/h4-8,19,31H,9-16H2,1-3H3,(H,27,28)
InChIKeyHCIOZXKYSIKJCG-UHFFFAOYSA-N
XLogP2.87
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate (CID 5279734) is methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate is COC(=O)COCCN1CCC(Nc2nc3c(C)cccc3n2Cc2nc(C)ccc2O)CC1.
What is the InChIKey of methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate?
The InChIKey is HCIOZXKYSIKJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-17-5-4-6-21-24(17)28-25(30(21)15-20-22(31)8-7-18(2)26-20)27-19-9-11-29(12-10-19)13-14-34-16-23(32)33-3/h4-8,19,31H,9-16H2,1-3H3,(H,27,28).
What are the key properties of methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate?
methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate has a molecular weight of 467.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate is sourced from PubChem (CID 5279734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).