4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

C₂₂H₂₉N₇O₃ — CID 89374928

About 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 89374928) has the molecular formula C₂₂H₂₉N₇O₃ and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
• PubChem CID: 89374928
• Molecular Formula: C₂₂H₂₉N₇O₃
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
• SMILES: CO/N=C/c1c(N2CCN(C(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N
• InChI: InChI=1S/C22H29N7O3/c1-31-26-15-18-19(8-9-24-21(18)23)28-10-12-29(13-11-28)22(30)27-16-6-7-20(25-14-16)32-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H2,23,24)(H,27,30)/b26-15+
• InChIKey: IXPSTVKUQYHQKO-CVKSISIWSA-N
• XLogP: 2.71
• TPSA: 118.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (CID 89374928) is 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is CO/N=C/c1c(N2CCN(C(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.

What is the InChIKey of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?

The InChIKey is IXPSTVKUQYHQKO-CVKSISIWSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-31-26-15-18-19(8-9-24-21(18)23)28-10-12-29(13-11-28)22(30)27-16-6-7-20(25-14-16)32-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H2,23,24)(H,27,30)/b26-15+.

What are the key properties of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?

4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 89374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89374928 — identifiers, structure, computed properties (public domain)

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