2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione

C36H38N4O4 — CID 143501063

About 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 143501063) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 143501063
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C#C/C=C1/C(=O)N(CCNCCCCCCN(C)CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(C)c21
• InChI: InChI=1S/C36H38N4O4/c1-4-12-27-31-25(2)13-9-16-28(31)34(42)39(33(27)41)22-20-37-19-7-5-6-8-21-38(3)23-24-40-35(43)29-17-10-14-26-15-11-18-30(32(26)29)36(40)44/h1,9-18,37H,5-8,19-24H2,2-3H3/b27-12+
• InChIKey: BJUZQGGFWVVOPZ-KKMKTNMSSA-N
• XLogP: 4.53
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 143501063) is 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is C#C/C=C1/C(=O)N(CCNCCCCCCN(C)CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(C)c21.

What is the InChIKey of 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is BJUZQGGFWVVOPZ-KKMKTNMSSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-4-12-27-31-25(2)13-9-16-28(31)34(42)39(33(27)41)22-20-37-19-7-5-6-8-21-38(3)23-24-40-35(43)29-17-10-14-26-15-11-18-30(32(26)29)36(40)44/h1,9-18,37H,5-8,19-24H2,2-3H3/b27-12+.

What are the key properties of 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 590.72 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[6-[2-[(4E)-5-methyl-1,3-dioxo-4-prop-2-ynylideneisoquinolin-2-yl]ethylamino]hexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143501063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).