1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione

C22H18N2O4 — CID 86582698

IUPAC1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCc3cccnc3)cc21
InChIInChI=1S/C22H18N2O4/c25-17-5-1-4-15-19(17)22(28)20-16(21(15)27)9-14(10-18(20)26)12-24-8-6-13-3-2-7-23-11-13/h1-5,7,9-11,24-26H,6,8,12H2
InChIKeyZMJMKTBVMQIXSY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.60
Rot. Bonds5

About 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione

1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione (PubChem CID 86582698) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione
PubChem CID86582698
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCc3cccnc3)cc21
InChIInChI=1S/C22H18N2O4/c25-17-5-1-4-15-19(17)22(28)20-16(21(15)27)9-14(10-18(20)26)12-24-8-6-13-3-2-7-23-11-13/h1-5,7,9-11,24-26H,6,8,12H2
InChIKeyZMJMKTBVMQIXSY-UHFFFAOYSA-N
XLogP2.60
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione (CID 86582698) is 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCc3cccnc3)cc21.
What is the InChIKey of 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione?
The InChIKey is ZMJMKTBVMQIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-17-5-1-4-15-19(17)22(28)20-16(21(15)27)9-14(10-18(20)26)12-24-8-6-13-3-2-7-23-11-13/h1-5,7,9-11,24-26H,6,8,12H2.
What are the key properties of 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione has a molecular weight of 374.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(2-pyridin-3-ylethylamino)methyl]anthracene-9,10-dione is sourced from PubChem (CID 86582698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).