N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide

C31H33N7O2 — CID 159365411

About N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide

N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide (PubChem CID 159365411) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
• PubChem CID: 159365411
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
• SMILES: Cc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1
• InChI: InChI=1S/C31H33N7O2/c1-23-7-5-10-27(19-23)36(2)31(40)25-9-6-8-24(20-25)11-14-30(39)33-29-13-12-26(21-32-29)28-22-38(35-34-28)18-17-37-15-3-4-16-37/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,32,33,39)/b14-11+
• InChIKey: LJBJGSKQEUADQF-SDNWHVSQSA-N
• XLogP: 4.67
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?

The IUPAC name of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide (CID 159365411) is N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide.

What is the SMILES notation for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?

The canonical SMILES for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide is Cc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1.

What is the InChIKey of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?

The InChIKey is LJBJGSKQEUADQF-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-23-7-5-10-27(19-23)36(2)31(40)25-9-6-8-24(20-25)11-14-30(39)33-29-13-12-26(21-32-29)28-22-38(35-34-28)18-17-37-15-3-4-16-37/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,32,33,39)/b14-11+.

What are the key properties of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?

N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 159365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).