2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione

C25H37N5O2 — CID 164520011

IUPAC2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O
InChIInChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3
InChIKeyGYIUYBTZCZRUHL-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.67
Rot. Bonds13

About 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione

2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 164520011) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID164520011
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O
InChIInChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3
InChIKeyGYIUYBTZCZRUHL-UHFFFAOYSA-N
XLogP2.67
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67718310
2-amino-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 102014868
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 4891328
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 44553380
2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
7,18-bis[3-[bis(2-hydroxyethyl)amino]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 176858068
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione (CID 164520011) is 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione is CCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O.
What is the InChIKey of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is GYIUYBTZCZRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3.
What are the key properties of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 439.60 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 164520011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).