2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione

C15H18N2O3 — CID 66195341

IUPAC2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione
SMILESCCOC1CC(N)C1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H18N2O3/c1-2-20-12-8-11(16)14(12)17-13(18)7-9-5-3-4-6-10(9)15(17)19/h3-6,11-12,14H,2,7-8,16H2,1H3
InChIKeyHTWZWEKQVCWXKB-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.72
Rot. Bonds3

About 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione

2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione (PubChem CID 66195341) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione
PubChem CID66195341
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione
SMILESCCOC1CC(N)C1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H18N2O3/c1-2-20-12-8-11(16)14(12)17-13(18)7-9-5-3-4-6-10(9)15(17)19/h3-6,11-12,14H,2,7-8,16H2,1H3
InChIKeyHTWZWEKQVCWXKB-UHFFFAOYSA-N
XLogP0.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione (CID 66195341) is 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione is CCOC1CC(N)C1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione?
The InChIKey is HTWZWEKQVCWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-20-12-8-11(16)14(12)17-13(18)7-9-5-3-4-6-10(9)15(17)19/h3-6,11-12,14H,2,7-8,16H2,1H3.
What are the key properties of 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione?
2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 66195341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).