N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide

C31H33N7O3 — CID 161039213

About N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide

N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 161039213) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide
• PubChem CID: 161039213
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide
• SMILES: Cc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCCN5CCOCC5)nn4)cn3)c2)c1
• InChI: InChI=1S/C31H33N7O3/c1-23-5-2-8-27(19-23)33-31(40)25-7-3-6-24(20-25)9-12-30(39)34-29-11-10-26(21-32-29)28-22-38(36-35-28)14-4-13-37-15-17-41-18-16-37/h2-3,5-12,19-22H,4,13-18H2,1H3,(H,33,40)(H,32,34,39)/b12-9+
• InChIKey: UAQWSBLJNUGVMX-FMIVXFBMSA-N
• XLogP: 4.28
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide?

The IUPAC name of N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide (CID 161039213) is N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide.

What is the SMILES notation for N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide?

The canonical SMILES for N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide is Cc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCCN5CCOCC5)nn4)cn3)c2)c1.

What is the InChIKey of N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide?

The InChIKey is UAQWSBLJNUGVMX-FMIVXFBMSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-23-5-2-8-27(19-23)33-31(40)25-7-3-6-24(20-25)9-12-30(39)34-29-11-10-26(21-32-29)28-22-38(36-35-28)14-4-13-37-15-17-41-18-16-37/h2-3,5-12,19-22H,4,13-18H2,1H3,(H,33,40)(H,32,34,39)/b12-9+.

What are the key properties of N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide?

N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 551.65 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 161039213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).