1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione

C44H44N8O2 — CID 132594516

IUPAC1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione
SMILESO=C1c2cccc(NCCCN(Cc3ccccn3)Cc3ccccn3)c2C(=O)c2c(NCCCN(Cc3ccccn3)Cc3ccccn3)cccc21
InChIInChI=1S/C44H44N8O2/c53-43-37-17-9-19-39(49-25-11-27-51(29-33-13-1-5-21-45-33)30-34-14-2-6-22-46-34)41(37)44(54)42-38(43)18-10-20-40(42)50-26-12-28-52(31-35-15-3-7-23-47-35)32-36-16-4-8-24-48-36/h1-10,13-24,49-50H,11-12,25-32H2
InChIKeyNBHCUGBSCFXXCH-UHFFFAOYSA-N
MW716.89 g/mol
LogP7.05
Rot. Bonds18

About 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione

1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione (PubChem CID 132594516) has the molecular formula C44H44N8O2 and a molecular weight of 716.89 g/mol. Its IUPAC name is 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione
PubChem CID132594516
Molecular FormulaC44H44N8O2
Molecular Weight716.89 g/mol
Exact Mass716.36
IUPAC Name1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione
SMILESO=C1c2cccc(NCCCN(Cc3ccccn3)Cc3ccccn3)c2C(=O)c2c(NCCCN(Cc3ccccn3)Cc3ccccn3)cccc21
InChIInChI=1S/C44H44N8O2/c53-43-37-17-9-19-39(49-25-11-27-51(29-33-13-1-5-21-45-33)30-34-14-2-6-22-46-34)41(37)44(54)42-38(43)18-10-20-40(42)50-26-12-28-52(31-35-15-3-7-23-47-35)32-36-16-4-8-24-48-36/h1-10,13-24,49-50H,11-12,25-32H2
InChIKeyNBHCUGBSCFXXCH-UHFFFAOYSA-N
XLogP7.05
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione 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

N'-[3-(2,6-diethylanilino)propyl]-N-(2,6-diethylphenyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 18441336
2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine
CID 102530865
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
1,8-bis(prop-2-enylamino)anthracene-9,10-dione
CID 66781266
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
cobalt(2+);N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)propane-1,3-diamine;dibromide
CID 18441534
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
2-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 154728853
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione (CID 132594516) is 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione is O=C1c2cccc(NCCCN(Cc3ccccn3)Cc3ccccn3)c2C(=O)c2c(NCCCN(Cc3ccccn3)Cc3ccccn3)cccc21.
What is the InChIKey of 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione?
The InChIKey is NBHCUGBSCFXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N8O2/c53-43-37-17-9-19-39(49-25-11-27-51(29-33-13-1-5-21-45-33)30-34-14-2-6-22-46-34)41(37)44(54)42-38(43)18-10-20-40(42)50-26-12-28-52(31-35-15-3-7-23-47-35)32-36-16-4-8-24-48-36/h1-10,13-24,49-50H,11-12,25-32H2.
What are the key properties of 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione?
1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione has a molecular weight of 716.89 g/mol, XLogP of 7.05, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[3-[bis(pyridin-2-ylmethyl)amino]propylamino]anthracene-9,10-dione is sourced from PubChem (CID 132594516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).