2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione

C39H47N3O4 — CID 54104970

About 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione

2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione (PubChem CID 54104970) has the molecular formula C39H47N3O4 and a molecular weight of 621.82 g/mol. Its IUPAC name is 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione
• PubChem CID: 54104970
• Molecular Formula: C39H47N3O4
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.36
• IUPAC Name: 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione
• SMILES: COc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C39H47N3O4/c1-28-23-24-40-36-33(41-29(2)17-16-25-42-38(43)31-21-13-14-22-32(31)39(42)44)27-34(45-3)37(35(28)36)46-26-15-8-6-4-5-7-10-18-30-19-11-9-12-20-30/h9,11-14,19-24,27,29,41H,4-8,10,15-18,25-26H2,1-3H3
• InChIKey: NDCNJLAEZZNGMR-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione (CID 54104970) is 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione is COc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1.

What is the InChIKey of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?

The InChIKey is NDCNJLAEZZNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O4/c1-28-23-24-40-36-33(41-29(2)17-16-25-42-38(43)31-21-13-14-22-32(31)39(42)44)27-34(45-3)37(35(28)36)46-26-15-8-6-4-5-7-10-18-30-19-11-9-12-20-30/h9,11-14,19-24,27,29,41H,4-8,10,15-18,25-26H2,1-3H3.

What are the key properties of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?

2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione has a molecular weight of 621.82 g/mol, XLogP of 8.78, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 54104970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).