3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione

C23H24N2O5 — CID 155664851

IUPAC3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(CN3CCN(C(C)=O)CC3)cc1C2=O
InChIInChI=1S/C23H24N2O5/c1-14(26)25-9-7-24(8-10-25)13-15-11-17-21(19(12-15)30-3)23(28)20-16(22(17)27)5-4-6-18(20)29-2/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyVNNLJGMNKNBGHD-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.14
Rot. Bonds4

About 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione

3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione (PubChem CID 155664851) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
PubChem CID155664851
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(CN3CCN(C(C)=O)CC3)cc1C2=O
InChIInChI=1S/C23H24N2O5/c1-14(26)25-9-7-24(8-10-25)13-15-11-17-21(19(12-15)30-3)23(28)20-16(22(17)27)5-4-6-18(20)29-2/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyVNNLJGMNKNBGHD-UHFFFAOYSA-N
XLogP2.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione?
The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione (CID 155664851) is 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione is COc1cccc2c1C(=O)c1c(OC)cc(CN3CCN(C(C)=O)CC3)cc1C2=O.
What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione?
The InChIKey is VNNLJGMNKNBGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(26)25-9-7-24(8-10-25)13-15-11-17-21(19(12-15)30-3)23(28)20-16(22(17)27)5-4-6-18(20)29-2/h4-6,11-12H,7-10,13H2,1-3H3.
What are the key properties of 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione?
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione has a molecular weight of 408.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 155664851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).