7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C15H17NO5 — CID 63106689

IUPAC7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(O)C3COCCO3)cc2C1=O
InChIInChI=1S/C15H17NO5/c1-16-13(17)7-9-2-3-10(6-11(9)15(16)19)14(18)12-8-20-4-5-21-12/h2-3,6,12,14,18H,4-5,7-8H2,1H3
InChIKeyBYQNLDUHSYZVAL-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.29
Rot. Bonds2

About 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63106689) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63106689
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(O)C3COCCO3)cc2C1=O
InChIInChI=1S/C15H17NO5/c1-16-13(17)7-9-2-3-10(6-11(9)15(16)19)14(18)12-8-20-4-5-21-12/h2-3,6,12,14,18H,4-5,7-8H2,1H3
InChIKeyBYQNLDUHSYZVAL-UHFFFAOYSA-N
XLogP0.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 63106689) is 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione is CN1C(=O)Cc2ccc(C(O)C3COCCO3)cc2C1=O.
What is the InChIKey of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is BYQNLDUHSYZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-16-13(17)7-9-2-3-10(6-11(9)15(16)19)14(18)12-8-20-4-5-21-12/h2-3,6,12,14,18H,4-5,7-8H2,1H3.
What are the key properties of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 291.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63106689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).