bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate

C34H36N2O8 — CID 20669354

IUPACbis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
SMILESCOCC(C)(C)OC(=O)n1c2cc(C)ccc2c(=O)c2cc3c(cc21)c(=O)c1ccc(C)cc1n3C(=O)OC(C)(C)COC
InChIInChI=1S/C34H36N2O8/c1-19-9-11-21-25(13-19)35(31(39)43-33(3,4)17-41-7)27-15-24-28(16-23(27)29(21)37)36(32(40)44-34(5,6)18-42-8)26-14-20(2)10-12-22(26)30(24)38/h9-16H,17-18H2,1-8H3
InChIKeyZKGQYQCARQWOJC-UHFFFAOYSA-N
MW600.67 g/mol
LogP6.06
Rot. Bonds6

About bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate

bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate (PubChem CID 20669354) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate.

Molecular Properties

Compound Namebis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
PubChem CID20669354
Molecular FormulaC34H36N2O8
Molecular Weight600.67 g/mol
Exact Mass600.25
IUPAC Namebis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
SMILESCOCC(C)(C)OC(=O)n1c2cc(C)ccc2c(=O)c2cc3c(cc21)c(=O)c1ccc(C)cc1n3C(=O)OC(C)(C)COC
InChIInChI=1S/C34H36N2O8/c1-19-9-11-21-25(13-19)35(31(39)43-33(3,4)17-41-7)27-15-24-28(16-23(27)29(21)37)36(32(40)44-34(5,6)18-42-8)26-14-20(2)10-12-22(26)30(24)38/h9-16H,17-18H2,1-8H3
InChIKeyZKGQYQCARQWOJC-UHFFFAOYSA-N
XLogP6.06
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The IUPAC name of bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate (CID 20669354) is bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate.
What is the SMILES notation for bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The canonical SMILES for bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate is COCC(C)(C)OC(=O)n1c2cc(C)ccc2c(=O)c2cc3c(cc21)c(=O)c1ccc(C)cc1n3C(=O)OC(C)(C)COC.
What is the InChIKey of bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The InChIKey is ZKGQYQCARQWOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O8/c1-19-9-11-21-25(13-19)35(31(39)43-33(3,4)17-41-7)27-15-24-28(16-23(27)29(21)37)36(32(40)44-34(5,6)18-42-8)26-14-20(2)10-12-22(26)30(24)38/h9-16H,17-18H2,1-8H3.
What are the key properties of bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate has a molecular weight of 600.67 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxy-2-methylpropan-2-yl) 3,10-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate is sourced from PubChem (CID 20669354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).