(4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione

C42H53N3O4 — CID 89299893

About (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione

(4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione (PubChem CID 89299893) has the molecular formula C42H53N3O4 and a molecular weight of 663.90 g/mol. Its IUPAC name is (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione
• PubChem CID: 89299893
• Molecular Formula: C42H53N3O4
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.40
• IUPAC Name: (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione
• SMILES: C=Cc1cccc2c1/C(=C\C)C(=O)N(CCCNCCCCCCCCCNCCCCC(=O)c1cccc3cccc(C(C)=O)c13)C2=O
• InChI: InChI=1S/C42H53N3O4/c1-4-32-19-15-24-37-39(32)34(5-2)41(48)45(42(37)49)30-18-29-44-27-13-10-8-6-7-9-12-26-43-28-14-11-25-38(47)36-23-17-21-33-20-16-22-35(31(3)46)40(33)36/h4-5,15-17,19-24,43-44H,1,6-14,18,25-30H2,2-3H3/b34-5+
• InChIKey: ZHQNSHCAFJTGOO-OSFRLPQNSA-N
• XLogP: 8.42
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione?

The IUPAC name of (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione (CID 89299893) is (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione.

What is the SMILES notation for (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione?

The canonical SMILES for (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione is C=Cc1cccc2c1/C(=C\C)C(=O)N(CCCNCCCCCCCCCNCCCCC(=O)c1cccc3cccc(C(C)=O)c13)C2=O.

What is the InChIKey of (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione?

The InChIKey is ZHQNSHCAFJTGOO-OSFRLPQNSA-N. The full InChI is InChI=1S/C42H53N3O4/c1-4-32-19-15-24-37-39(32)34(5-2)41(48)45(42(37)49)30-18-29-44-27-13-10-8-6-7-9-12-26-43-28-14-11-25-38(47)36-23-17-21-33-20-16-22-35(31(3)46)40(33)36/h4-5,15-17,19-24,43-44H,1,6-14,18,25-30H2,2-3H3/b34-5+.

What are the key properties of (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione?

(4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione has a molecular weight of 663.90 g/mol, XLogP of 8.42, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[3-[9-[[5-(8-acetylnaphthalen-1-yl)-5-oxopentyl]amino]nonylamino]propyl]-5-ethenyl-4-ethylideneisoquinoline-1,3-dione is sourced from PubChem (CID 89299893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).