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'}

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Related Compounds

1-hydroxy-N-pyridin-3-yl-2-naphthamide
CID 5303059
3-Hydroxy-N-(pyridin-4-yl)naphthalene-2-carboxamide
CID 24684670
1-hydroxy-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]naphthalene-2-carboxamide
CID 44401829
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
5-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072948
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
4-[(3-Hydroxy-4-pyridin-2-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135863111
4-[(3-Hydroxy-4-pyridin-4-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135863112
4-[(3-Hydroxy-4-pyridin-3-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135875619
(2E)-5-hydroxy-2-(pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 168279809
1-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6875206
3-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6894115

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).