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

C39H42N4O5 — CID 149445382

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

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide (PubChem CID 149445382) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide
• PubChem CID: 149445382
• Molecular Formula: C39H42N4O5
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.32
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide
• SMILES: C=CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1-c1cc(Cc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1
• InChI: InChI=1S/C39H42N4O5/c1-7-34(44)40-33-17-16-32(41-36(45)27-12-14-31(15-13-27)39(3,4)5)25(2)35(33)30-23-29(37(46)42(6)24-30)22-26-8-10-28(11-9-26)38(47)43-18-20-48-21-19-43/h7-17,23-24H,1,18-22H2,2-6H3,(H,40,44)(H,41,45)
• InChIKey: YWOTXHAHHONCKS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide (CID 149445382) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide is C=CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1-c1cc(Cc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1.

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

The InChIKey is YWOTXHAHHONCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5/c1-7-34(44)40-33-17-16-32(41-36(45)27-12-14-31(15-13-27)39(3,4)5)25(2)35(33)30-23-29(37(46)42(6)24-30)22-26-8-10-28(11-9-26)38(47)43-18-20-48-21-19-43/h7-17,23-24H,1,18-22H2,2-6H3,(H,40,44)(H,41,45).

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

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide has a molecular weight of 646.79 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)phenyl]methyl]-6-oxo-3-pyridinyl]-4-(prop-2-enoylamino)phenyl]benzamide is sourced from PubChem (CID 149445382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).