[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate

C31H42N4O5 — CID 146244879

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate (PubChem CID 146244879) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 146244879
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=CCCCOC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C
• InChI: InChI=1S/C31H42N4O5/c1-7-9-10-16-39-28(20(3)4)29(36)33-21(5)30(37)35-15-11-12-27(34-35)31(38)40-22(6)23-13-14-24-19-32-26(8-2)18-25(24)17-23/h7-8,13-14,17-22,27-28,34H,1-2,9-12,15-16H2,3-6H3,(H,33,36)/t21-,22+,27-,28?/m0/s1
• InChIKey: OPBGXWRPMJSYMH-JLSBQARASA-N
• XLogP: 4.49
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate (CID 146244879) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate is C=CCCCOC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.

What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is OPBGXWRPMJSYMH-JLSBQARASA-N. The full InChI is InChI=1S/C31H42N4O5/c1-7-9-10-16-39-28(20(3)4)29(36)33-21(5)30(37)35-15-11-12-27(34-35)31(38)40-22(6)23-13-14-24-19-32-26(8-2)18-25(24)17-23/h7-8,13-14,17-22,27-28,34H,1-2,9-12,15-16H2,3-6H3,(H,33,36)/t21-,22+,27-,28?/m0/s1.

What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 146244879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).