[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid

C32H41BN8O4 — CID 172944856

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid (PubChem CID 172944856) has the molecular formula C32H41BN8O4 and a molecular weight of 612.54 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid
• PubChem CID: 172944856
• Molecular Formula: C32H41BN8O4
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.33
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid
• SMILES: CB(O)N1CC(C(=O)c2ccccn2)C1.CO/N=C(/c1ccccn1)C1CN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)C1
• InChI: InChI=1S/C22H28N6O2.C10H13BN2O2/c1-30-26-21(19-4-2-3-8-24-19)18-14-28(15-18)22(29)17-6-10-27(11-7-17)13-16-5-9-25-20(23)12-16;1-11(15)13-6-8(7-13)10(14)9-4-2-3-5-12-9/h2-5,8-9,12,17-18H,6-7,10-11,13-15H2,1H3,(H2,23,25);2-5,8,15H,6-7H2,1H3/b26-21+
• InChIKey: ACLSYEAONRGKPF-HCPJHKKFSA-N
• XLogP: 2.09
• TPSA: 150.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid (CID 172944856) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid is CB(O)N1CC(C(=O)c2ccccn2)C1.CO/N=C(/c1ccccn1)C1CN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)C1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid?

The InChIKey is ACLSYEAONRGKPF-HCPJHKKFSA-N. The full InChI is InChI=1S/C22H28N6O2.C10H13BN2O2/c1-30-26-21(19-4-2-3-8-24-19)18-14-28(15-18)22(29)17-6-10-27(11-7-17)13-16-5-9-25-20(23)12-16;1-11(15)13-6-8(7-13)10(14)9-4-2-3-5-12-9/h2-5,8-9,12,17-18H,6-7,10-11,13-15H2,1H3,(H2,23,25);2-5,8,15H,6-7H2,1H3/b26-21+;.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid has a molecular weight of 612.54 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[3-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]azetidin-1-yl]methanone;methyl-[3-(pyridine-2-carbonyl)azetidin-1-yl]borinic acid is sourced from PubChem (CID 172944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).