N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide

C36H48N6O8 — CID 162821098

About N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide

N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide (PubChem CID 162821098) has the molecular formula C36H48N6O8 and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide.

Molecular Properties

• Compound Name: N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide
• PubChem CID: 162821098
• Molecular Formula: C36H48N6O8
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.35
• IUPAC Name: N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide
• SMILES: CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC1COC(=O)C2CC(C)CN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C36H48N6O8/c1-6-7-9-16-30(43)38-26(19-25-13-10-8-11-14-25)32(45)39-27-21-50-36(49)29-18-22(2)20-42(29)33(46)23(3)37-31(44)24(4)40(5)35(48)28-15-12-17-41(28)34(27)47/h6-11,13-14,16,22-24,26-29H,12,15,17-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)
• InChIKey: QSAOHRAWNOMLMA-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide?

The IUPAC name of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide (CID 162821098) is N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide.

What is the SMILES notation for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide?

The canonical SMILES for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide is CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC1COC(=O)C2CC(C)CN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C2CCCN2C1=O.

What is the InChIKey of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide?

The InChIKey is QSAOHRAWNOMLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O8/c1-6-7-9-16-30(43)38-26(19-25-13-10-8-11-14-25)32(45)39-27-21-50-36(49)29-18-22(2)20-42(29)33(46)23(3)37-31(44)24(4)40(5)35(48)28-15-12-17-41(28)34(27)47/h6-11,13-14,16,22-24,26-29H,12,15,17-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,45).

What are the key properties of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide?

N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide has a molecular weight of 692.81 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]hexa-2,4-dienamide is sourced from PubChem (CID 162821098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).