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

C42H52N8O6 — CID 158755595

IUPAC2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.NCCNCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/2C21H26N4O3/c22-7-9-23-8-2-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27;22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h2*1,3-6,23H,2,7-14,22H2
InChIKeyIOANGJTUPBUTIS-UHFFFAOYSA-N
MW764.93 g/mol
LogP2.42
Rot. Bonds14

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

2-[3-(2-aminoethylamino)propyl]-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 158755595) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID158755595
Molecular FormulaC42H52N8O6
Molecular Weight764.93 g/mol
Exact Mass764.40
IUPAC Name2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.NCCNCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/2C21H26N4O3/c22-7-9-23-8-2-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27;22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h2*1,3-6,23H,2,7-14,22H2
InChIKeyIOANGJTUPBUTIS-UHFFFAOYSA-N
XLogP2.42
TPSA175.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 158755595) is 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is NCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.NCCNCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is IOANGJTUPBUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N4O3/c22-7-9-23-8-2-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27;22-7-2-8-23-9-10-25-20(26)16-4-1-3-15-18(24-11-13-28-14-12-24)6-5-17(19(15)16)21(25)27/h2*1,3-6,23H,2,7-14,22H2.
What are the key properties of 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[3-(2-aminoethylamino)propyl]-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 764.93 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 158755595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).