2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

C38H41N5O5 — CID 58690297

About 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 58690297) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 58690297
• Molecular Formula: C38H41N5O5
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.31
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C38H41N5O5/c1-25(2)40(19-20-43-35(44)28-10-3-7-26-8-4-11-29(33(26)28)36(43)45)17-6-15-39-16-18-42-37(46)30-12-5-9-27-32(41-21-23-48-24-22-41)14-13-31(34(27)30)38(42)47/h3-5,7-14,25,39H,6,15-24H2,1-2H3
• InChIKey: BAUUVTXOSAEOHC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 58690297) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is CC(C)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is BAUUVTXOSAEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O5/c1-25(2)40(19-20-43-35(44)28-10-3-7-26-8-4-11-29(33(26)28)36(43)45)17-6-15-39-16-18-42-37(46)30-12-5-9-27-32(41-21-23-48-24-22-41)14-13-31(34(27)30)38(42)47/h3-5,7-14,25,39H,6,15-24H2,1-2H3.

What are the key properties of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 647.78 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58690297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).