N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

C34H33N5O5 — CID 175369687

About N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 175369687) has the molecular formula C34H33N5O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
• PubChem CID: 175369687
• Molecular Formula: C34H33N5O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
• SMILES: C=CC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(-c2cccc(NC(=O)c3ccccc3)c2C)cn(C)c1=O
• InChI: InChI=1S/C34H33N5O5/c1-4-31(40)36-29-19-24(33(42)39-15-17-44-18-16-39)13-14-28(29)35-30-20-25(21-38(3)34(30)43)26-11-8-12-27(22(26)2)37-32(41)23-9-6-5-7-10-23/h4-14,19-21,35H,1,15-18H2,2-3H3,(H,36,40)(H,37,41)
• InChIKey: SZYADIRUIYDBQO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The IUPAC name of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 175369687) is N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(-c2cccc(NC(=O)c3ccccc3)c2C)cn(C)c1=O.

What is the InChIKey of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The InChIKey is SZYADIRUIYDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5/c1-4-31(40)36-29-19-24(33(42)39-15-17-44-18-16-39)13-14-28(29)35-30-20-25(21-38(3)34(30)43)26-11-8-12-27(22(26)2)37-32(41)23-9-6-5-7-10-23/h4-14,19-21,35H,1,15-18H2,2-3H3,(H,36,40)(H,37,41).

What are the key properties of N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 591.67 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-2-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 175369687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).