7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione

C30H37N3O6 — CID 21428660

About 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione

7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 21428660) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
• PubChem CID: 21428660
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CCCNCCCN1C(=O)c3cc(OC)ccc3C(C)(C)C1=O)C(=O)C2(C)C
• InChI: InChI=1S/C30H37N3O6/c1-29(2)23-11-9-19(38-5)17-21(23)25(34)32(27(29)36)15-7-13-31-14-8-16-33-26(35)22-18-20(39-6)10-12-24(22)30(3,4)28(33)37/h9-12,17-18,31H,7-8,13-16H2,1-6H3
• InChIKey: KZUUPSGKNJTBBI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?

The IUPAC name of 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione (CID 21428660) is 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione.

What is the SMILES notation for 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?

The canonical SMILES for 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione is COc1ccc2c(c1)C(=O)N(CCCNCCCN1C(=O)c3cc(OC)ccc3C(C)(C)C1=O)C(=O)C2(C)C.

What is the InChIKey of 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?

The InChIKey is KZUUPSGKNJTBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-29(2)23-11-9-19(38-5)17-21(23)25(34)32(27(29)36)15-7-13-31-14-8-16-33-26(35)22-18-20(39-6)10-12-24(22)30(3,4)28(33)37/h9-12,17-18,31H,7-8,13-16H2,1-6H3.

What are the key properties of 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?

7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 535.64 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 21428660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).