5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione

C17H19NO4 — CID 142171646

IUPAC5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione
SMILESCC1=CC(=O)c2c(O)c(CN3CCCC3C)cc(O)c2C1=O
InChIInChI=1S/C17H19NO4/c1-9-6-12(19)15-14(16(9)21)13(20)7-11(17(15)22)8-18-5-3-4-10(18)2/h6-7,10,20,22H,3-5,8H2,1-2H3
InChIKeyFNCNNYMAFVSWRM-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.41
Rot. Bonds2

About 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione

5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione (PubChem CID 142171646) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione
PubChem CID142171646
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione
SMILESCC1=CC(=O)c2c(O)c(CN3CCCC3C)cc(O)c2C1=O
InChIInChI=1S/C17H19NO4/c1-9-6-12(19)15-14(16(9)21)13(20)7-11(17(15)22)8-18-5-3-4-10(18)2/h6-7,10,20,22H,3-5,8H2,1-2H3
InChIKeyFNCNNYMAFVSWRM-UHFFFAOYSA-N
XLogP2.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione (CID 142171646) is 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione is CC1=CC(=O)c2c(O)c(CN3CCCC3C)cc(O)c2C1=O.
What is the InChIKey of 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione?
The InChIKey is FNCNNYMAFVSWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9-6-12(19)15-14(16(9)21)13(20)7-11(17(15)22)8-18-5-3-4-10(18)2/h6-7,10,20,22H,3-5,8H2,1-2H3.
What are the key properties of 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione?
5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione has a molecular weight of 301.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-methyl-6-[(2-methylpyrrolidin-1-yl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 142171646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).