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

C23H29N5O3 — CID 5279716

IUPAC3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCC(=O)O)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C23H29N5O3/c1-15-4-3-5-19-22(15)26-23(28(19)14-18-20(29)7-6-16(2)24-18)25-17-8-11-27(12-9-17)13-10-21(30)31/h3-7,17,29H,8-14H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyYERUOUUEFHIMOL-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.15
Rot. Bonds7

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

3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid (PubChem CID 5279716) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid
PubChem CID5279716
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCC(=O)O)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C23H29N5O3/c1-15-4-3-5-19-22(15)26-23(28(19)14-18-20(29)7-6-16(2)24-18)25-17-8-11-27(12-9-17)13-10-21(30)31/h3-7,17,29H,8-14H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyYERUOUUEFHIMOL-UHFFFAOYSA-N
XLogP3.15
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid (CID 5279716) is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid is Cc1ccc(O)c(Cn2c(NC3CCN(CCC(=O)O)CC3)nc3c(C)cccc32)n1.
What is the InChIKey of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The InChIKey is YERUOUUEFHIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15-4-3-5-19-22(15)26-23(28(19)14-18-20(29)7-6-16(2)24-18)25-17-8-11-27(12-9-17)13-10-21(30)31/h3-7,17,29H,8-14H2,1-2H3,(H,25,26)(H,30,31).
What are the key properties of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid?
3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid has a molecular weight of 423.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 5279716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).