1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione

C20H19NO5 — CID 10736770

IUPAC1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(N3CCCCC3)c(O)c1C2=O
InChIInChI=1S/C20H19NO5/c1-10-7-11-15(13(22)8-10)19(25)16-12(18(11)24)9-14(23)17(20(16)26)21-5-3-2-4-6-21/h7-9,22-23,26H,2-6H2,1H3
InChIKeyMVHUAHVNEFVAGP-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.88
Rot. Bonds1

About 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione

1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione (PubChem CID 10736770) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione
PubChem CID10736770
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(N3CCCCC3)c(O)c1C2=O
InChIInChI=1S/C20H19NO5/c1-10-7-11-15(13(22)8-10)19(25)16-12(18(11)24)9-14(23)17(20(16)26)21-5-3-2-4-6-21/h7-9,22-23,26H,2-6H2,1H3
InChIKeyMVHUAHVNEFVAGP-UHFFFAOYSA-N
XLogP2.88
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione?
The IUPAC name of 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione (CID 10736770) is 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(N3CCCCC3)c(O)c1C2=O.
What is the InChIKey of 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione?
The InChIKey is MVHUAHVNEFVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-10-7-11-15(13(22)8-10)19(25)16-12(18(11)24)9-14(23)17(20(16)26)21-5-3-2-4-6-21/h7-9,22-23,26H,2-6H2,1H3.
What are the key properties of 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione?
1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione has a molecular weight of 353.37 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trihydroxy-6-methyl-2-piperidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 10736770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).