4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide

C36H39N5O4 — CID 158655455

About 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide

4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 158655455) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide
• PubChem CID: 158655455
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide
• SMILES: C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1N1CCOCC1
• InChI: InChI=1S/C36H39N5O4/c1-6-34(42)37-32-21-25(10-15-33(32)41-16-18-45-19-17-41)20-27-22-28(23-40(5)36(27)44)30-8-7-9-31(24(30)2)38-35(43)26-11-13-29(14-12-26)39(3)4/h6-15,21-23H,1,16-20H2,2-5H3,(H,37,42)(H,38,43)
• InChIKey: ICBOUWWXWBIXMB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 158655455) is 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide.

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

The canonical SMILES for 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1N1CCOCC1.

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

The InChIKey is ICBOUWWXWBIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-6-34(42)37-32-21-25(10-15-33(32)41-16-18-45-19-17-41)20-27-22-28(23-40(5)36(27)44)30-8-7-9-31(24(30)2)38-35(43)26-11-13-29(14-12-26)39(3)4/h6-15,21-23H,1,16-20H2,2-5H3,(H,37,42)(H,38,43).

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

4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 605.74 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 158655455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).