3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C26H32N4O5 — CID 91402154

About 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 91402154) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 91402154
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: COc1ccc(C(=O)N2CCC(Nc3ccc(C=CC(=O)NOC4CCCCO4)cn3)CC2)cc1
• InChI: InChI=1S/C26H32N4O5/c1-33-22-9-7-20(8-10-22)26(32)30-15-13-21(14-16-30)28-23-11-5-19(18-27-23)6-12-24(31)29-35-25-4-2-3-17-34-25/h5-12,18,21,25H,2-4,13-17H2,1H3,(H,27,28)(H,29,31)
• InChIKey: ARGHJVUVCYQDCK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 91402154) is 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is COc1ccc(C(=O)N2CCC(Nc3ccc(C=CC(=O)NOC4CCCCO4)cn3)CC2)cc1.

What is the InChIKey of 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is ARGHJVUVCYQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-33-22-9-7-20(8-10-22)26(32)30-15-13-21(14-16-30)28-23-11-5-19(18-27-23)6-12-24(31)29-35-25-4-2-3-17-34-25/h5-12,18,21,25H,2-4,13-17H2,1H3,(H,27,28)(H,29,31).

What are the key properties of 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 91402154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).