2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone

C30H38ClN5O4 — CID 59275091

About 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone

2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone (PubChem CID 59275091) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone
• PubChem CID: 59275091
• Molecular Formula: C30H38ClN5O4
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.26
• IUPAC Name: 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone
• SMILES: O=C(CON=C(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1)N1CCOCC1
• InChI: InChI=1S/C30H38ClN5O4/c31-27-3-1-24(2-4-27)29(33-40-22-28(37)35-17-19-39-20-18-35)25-9-15-36(16-10-25)30(38)26-7-13-34(14-8-26)21-23-5-11-32-12-6-23/h1-6,11-12,25-26H,7-10,13-22H2
• InChIKey: OLCCSKOTULEHRR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 87.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone?

The IUPAC name of 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone (CID 59275091) is 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone is O=C(CON=C(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1)N1CCOCC1.

What is the InChIKey of 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone?

The InChIKey is OLCCSKOTULEHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O4/c31-27-3-1-24(2-4-27)29(33-40-22-28(37)35-17-19-39-20-18-35)25-9-15-36(16-10-25)30(38)26-7-13-34(14-8-26)21-23-5-11-32-12-6-23/h1-6,11-12,25-26H,7-10,13-22H2.

What are the key properties of 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone?

2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone has a molecular weight of 568.12 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone is sourced from PubChem (CID 59275091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).