[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid

C47H60BN9O4 — CID 158302067

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid (PubChem CID 158302067) has the molecular formula C47H60BN9O4 and a molecular weight of 825.87 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid
• PubChem CID: 158302067
• Molecular Formula: C47H60BN9O4
• Molecular Weight: 825.87 g/mol
• Exact Mass: 825.49
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCC(C(O)(Cc2ccccn2)c2ccccn2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(O)(Cc4ccccn4)c4ccccn4)CC3)CC2)ccn1
• InChI: InChI=1S/C29H36N6O2.C18H24BN3O2/c30-27-19-22(7-14-33-27)21-34-15-8-23(9-16-34)28(36)35-17-10-24(11-18-35)29(37,26-6-2-4-13-32-26)20-25-5-1-3-12-31-25;1-19(24)22-12-8-15(9-13-22)18(23,17-7-3-5-11-21-17)14-16-6-2-4-10-20-16/h1-7,12-14,19,23-24,37H,8-11,15-18,20-21H2,(H2,30,33);2-7,10-11,15,23-24H,8-9,12-14H2,1H3
• InChIKey: GMPOSKZFNBYGBE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid (CID 158302067) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C(O)(Cc2ccccn2)c2ccccn2)CC1.Nc1cc(CN2CCC(C(=O)N3CCC(C(O)(Cc4ccccn4)c4ccccn4)CC3)CC2)ccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid?

The InChIKey is GMPOSKZFNBYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2.C18H24BN3O2/c30-27-19-22(7-14-33-27)21-34-15-8-23(9-16-34)28(36)35-17-10-24(11-18-35)29(37,26-6-2-4-13-32-26)20-25-5-1-3-12-31-25;1-19(24)22-12-8-15(9-13-22)18(23,17-7-3-5-11-21-17)14-16-6-2-4-10-20-16/h1-7,12-14,19,23-24,37H,8-11,15-18,20-21H2,(H2,30,33);2-7,10-11,15,23-24H,8-9,12-14H2,1H3.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 825.87 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 158302067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).