2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

C31H25NO6 — CID 25111919

IUPAC2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O
InChIInChI=1S/C31H25NO6/c1-16-10-20-27(25(11-16)37-3)24(34)13-21(29(20)35)26-17(2)12-19-23(33)14-22(30(36)28(19)31(26)38-4)32-15-18-8-6-5-7-9-18/h5-14,32H,15H2,1-4H3
InChIKeyKSIKXASVTBPLBQ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.84
Rot. Bonds6

About 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (PubChem CID 25111919) has the molecular formula C31H25NO6 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
PubChem CID25111919
Molecular FormulaC31H25NO6
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Name2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O
InChIInChI=1S/C31H25NO6/c1-16-10-20-27(25(11-16)37-3)24(34)13-21(29(20)35)26-17(2)12-19-23(33)14-22(30(36)28(19)31(26)38-4)32-15-18-8-6-5-7-9-18/h5-14,32H,15H2,1-4H3
InChIKeyKSIKXASVTBPLBQ-UHFFFAOYSA-N
XLogP4.84
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (CID 25111919) is 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O.
What is the InChIKey of 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The InChIKey is KSIKXASVTBPLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO6/c1-16-10-20-27(25(11-16)37-3)24(34)13-21(29(20)35)26-17(2)12-19-23(33)14-22(30(36)28(19)31(26)38-4)32-15-18-8-6-5-7-9-18/h5-14,32H,15H2,1-4H3.
What are the key properties of 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione has a molecular weight of 507.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 25111919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).