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

C31H37N5O3 — CID 5279707

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

3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate (PubChem CID 5279707) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate.

Molecular Properties

• Compound Name: 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate
• PubChem CID: 5279707
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate
• SMILES: Cc1ccc(O)c(Cn2c(NC3CCN(CCCOC(=O)Cc4ccccc4)CC3)nc3c(C)cccc32)n1
• InChI: InChI=1S/C31H37N5O3/c1-22-8-6-11-27-30(22)34-31(36(27)21-26-28(37)13-12-23(2)32-26)33-25-14-17-35(18-15-25)16-7-19-39-29(38)20-24-9-4-3-5-10-24/h3-6,8-13,25,37H,7,14-21H2,1-2H3,(H,33,34)
• InChIKey: IINDPVRHLWCPTH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]propyl 2-phenylacetate?

The IUPAC name of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate (CID 5279707) is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate.

What is the SMILES notation for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate?

The canonical SMILES for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate is Cc1ccc(O)c(Cn2c(NC3CCN(CCCOC(=O)Cc4ccccc4)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]propyl 2-phenylacetate?

The InChIKey is IINDPVRHLWCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-22-8-6-11-27-30(22)34-31(36(27)21-26-28(37)13-12-23(2)32-26)33-25-14-17-35(18-15-25)16-7-19-39-29(38)20-24-9-4-3-5-10-24/h3-6,8-13,25,37H,7,14-21H2,1-2H3,(H,33,34).

What are the key properties of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate?

3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate has a molecular weight of 527.67 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]propyl 2-phenylacetate is sourced from PubChem (CID 5279707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).