2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

C22H29ClN4O2 — CID 44521753

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26-12-2-1-11-25-13-4-10-24/h3,6-9,25-26H,1-2,4-5,10-15,24H2
InChIKeyOIQGIVPKOYTZLD-UHFFFAOYSA-N
MW416.95 g/mol
LogP2.79
Rot. Bonds12

About 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 44521753) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID44521753
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26-12-2-1-11-25-13-4-10-24/h3,6-9,25-26H,1-2,4-5,10-15,24H2
InChIKeyOIQGIVPKOYTZLD-UHFFFAOYSA-N
XLogP2.79
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67770619
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67718310
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 57386831
6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 146995038
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
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
CID 23521214
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (CID 44521753) is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is NCCCNCCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is OIQGIVPKOYTZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26-12-2-1-11-25-13-4-10-24/h3,6-9,25-26H,1-2,4-5,10-15,24H2.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 416.95 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44521753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).