12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione

C29H22N2O3 — CID 139796186

IUPAC12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione
SMILESCCOc1cccc2c(=O)c3cc4c(cc3[nH]c12)c(=O)c1ccccc1n4Cc1ccccc1
InChIInChI=1S/C29H22N2O3/c1-2-34-26-14-8-12-20-27(26)30-23-15-22-25(16-21(23)29(20)33)31(17-18-9-4-3-5-10-18)24-13-7-6-11-19(24)28(22)32/h3-16H,2,17H2,1H3,(H,30,33)
InChIKeyKASIYYZIBVZJHB-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.60
Rot. Bonds4

About 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione

12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione (PubChem CID 139796186) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione
PubChem CID139796186
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione
SMILESCCOc1cccc2c(=O)c3cc4c(cc3[nH]c12)c(=O)c1ccccc1n4Cc1ccccc1
InChIInChI=1S/C29H22N2O3/c1-2-34-26-14-8-12-20-27(26)30-23-15-22-25(16-21(23)29(20)33)31(17-18-9-4-3-5-10-18)24-13-7-6-11-19(24)28(22)32/h3-16H,2,17H2,1H3,(H,30,33)
InChIKeyKASIYYZIBVZJHB-UHFFFAOYSA-N
XLogP5.60
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione (CID 139796186) is 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione is CCOc1cccc2c(=O)c3cc4c(cc3[nH]c12)c(=O)c1ccccc1n4Cc1ccccc1.
What is the InChIKey of 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is KASIYYZIBVZJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-2-34-26-14-8-12-20-27(26)30-23-15-22-25(16-21(23)29(20)33)31(17-18-9-4-3-5-10-18)24-13-7-6-11-19(24)28(22)32/h3-16H,2,17H2,1H3,(H,30,33).
What are the key properties of 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione?
12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 446.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 139796186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).