2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

C21H26N4O3 — CID 58690350

IUPAC2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C21H26N4O3/c22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h1,3-6,23H,2,7-14,22H2
InChIKeyYONIKGQJXMUOKP-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.21
Rot. Bonds7

About 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 58690350) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID58690350
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C21H26N4O3/c22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h1,3-6,23H,2,7-14,22H2
InChIKeyYONIKGQJXMUOKP-UHFFFAOYSA-N
XLogP1.21
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 58690350) is 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is NCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is YONIKGQJXMUOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h1,3-6,23H,2,7-14,22H2.
What are the key properties of 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 382.46 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58690350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).