[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone

C26H35N5O2 — CID 145470599

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone (PubChem CID 145470599) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
• PubChem CID: 145470599
• Molecular Formula: C26H35N5O2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.28
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
• SMILES: CON=C(c1ccc(C)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C26H35N5O2/c1-19-3-5-21(6-4-19)25(29-33-2)22-10-15-31(16-11-22)26(32)23-8-13-30(14-9-23)18-20-7-12-28-24(27)17-20/h3-7,12,17,22-23H,8-11,13-16,18H2,1-2H3,(H2,27,28)
• InChIKey: FWUWUXOEHFYLOW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 84.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone (CID 145470599) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone is CON=C(c1ccc(C)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?

The InChIKey is FWUWUXOEHFYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-3-5-21(6-4-19)25(29-33-2)22-10-15-31(16-11-22)26(32)23-8-13-30(14-9-23)18-20-7-12-28-24(27)17-20/h3-7,12,17,22-23H,8-11,13-16,18H2,1-2H3,(H2,27,28).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 449.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 145470599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).