2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide

C23H31N5O3 — CID 164617091

IUPAC2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide
SMILESCCCNCCCNCCCN1C(=O)c2cccc3cc(NC(=O)CN)cc(c23)C1=O
InChIInChI=1S/C23H31N5O3/c1-2-8-25-9-4-10-26-11-5-12-28-22(30)18-7-3-6-16-13-17(27-20(29)15-24)14-19(21(16)18)23(28)31/h3,6-7,13-14,25-26H,2,4-5,8-12,15,24H2,1H3,(H,27,29)
InChIKeyNYPVCVSFRHKGQN-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.70
Rot. Bonds12

About 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide

2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide (PubChem CID 164617091) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide
PubChem CID164617091
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide
SMILESCCCNCCCNCCCN1C(=O)c2cccc3cc(NC(=O)CN)cc(c23)C1=O
InChIInChI=1S/C23H31N5O3/c1-2-8-25-9-4-10-26-11-5-12-28-22(30)18-7-3-6-16-13-17(27-20(29)15-24)14-19(21(16)18)23(28)31/h3,6-7,13-14,25-26H,2,4-5,8-12,15,24H2,1H3,(H,27,29)
InChIKeyNYPVCVSFRHKGQN-UHFFFAOYSA-N
XLogP1.70
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 171347578
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
15-[3-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10555414
4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide
CID 171356300
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
CID 67770205
ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate
CID 10326513

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide (CID 164617091) is 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide is CCCNCCCNCCCN1C(=O)c2cccc3cc(NC(=O)CN)cc(c23)C1=O.
What is the InChIKey of 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide?
The InChIKey is NYPVCVSFRHKGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-2-8-25-9-4-10-26-11-5-12-28-22(30)18-7-3-6-16-13-17(27-20(29)15-24)14-19(21(16)18)23(28)31/h3,6-7,13-14,25-26H,2,4-5,8-12,15,24H2,1H3,(H,27,29).
What are the key properties of 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide?
2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 1.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 164617091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).