[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate

C35H48N4O5 — CID 147297011

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 147297011) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 147297011
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=Cc1cc2cc([C@@H](C)OC(=O)C3CCCN(C(=O)C(C)NC(=O)C(CCC(=O)C(/C=C/C)CC)C(C)C)N3)ccc2cn1
• InChI: InChI=1S/C35H48N4O5/c1-8-12-25(9-2)32(40)17-16-30(22(4)5)33(41)37-23(6)34(42)39-18-11-13-31(38-39)35(43)44-24(7)26-14-15-27-21-36-29(10-3)20-28(27)19-26/h8,10,12,14-15,19-25,30-31,38H,3,9,11,13,16-18H2,1-2,4-7H3,(H,37,41)/b12-8+/t23?,24-,25?,30?,31?/m1/s1
• InChIKey: CVHYXVUGJSIHHG-FGYRAAFISA-N
• XLogP: 5.71
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate (CID 147297011) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate is C=Cc1cc2cc([C@@H](C)OC(=O)C3CCCN(C(=O)C(C)NC(=O)C(CCC(=O)C(/C=C/C)CC)C(C)C)N3)ccc2cn1.

What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is CVHYXVUGJSIHHG-FGYRAAFISA-N. The full InChI is InChI=1S/C35H48N4O5/c1-8-12-25(9-2)32(40)17-16-30(22(4)5)33(41)37-23(6)34(42)39-18-11-13-31(38-39)35(43)44-24(7)26-14-15-27-21-36-29(10-3)20-28(27)19-26/h8,10,12,14-15,19-25,30-31,38H,3,9,11,13,16-18H2,1-2,4-7H3,(H,37,41)/b12-8+/t23?,24-,25?,30?,31?/m1/s1.

What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 604.79 g/mol, XLogP of 5.71, 14 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] 1-[2-[[(E,6R)-6-ethyl-5-oxo-2-propan-2-ylnon-7-enoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 147297011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).