N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

C30H32ClN5O3 — CID 159323440

About N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 159323440) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 159323440
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C30H32ClN5O3/c31-24-9-11-28(33-20-24)34-30(38)26-19-25(35-14-16-39-17-15-35)10-8-23(26)18-27(37)21-4-6-22(7-5-21)29(32)36-12-2-1-3-13-36/h4-11,19-20,32H,1-3,12-18H2,(H,33,34,38)/b32-29-
• InChIKey: LEBDEEFQCXOGHI-OVXWJCGASA-N
• XLogP: 5.06
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 159323440) is N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is LEBDEEFQCXOGHI-OVXWJCGASA-N. The full InChI is InChI=1S/C30H32ClN5O3/c31-24-9-11-28(33-20-24)34-30(38)26-19-25(35-14-16-39-17-15-35)10-8-23(26)18-27(37)21-4-6-22(7-5-21)29(32)36-12-2-1-3-13-36/h4-11,19-20,32H,1-3,12-18H2,(H,33,34,38)/b32-29-.

What are the key properties of N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 546.07 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 159323440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).