7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C16H19NO4 — CID 114826743

IUPAC7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC1CC(C(O)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1
InChIInChI=1S/C16H19NO4/c1-9-5-12(8-21-9)15(19)11-4-3-10-7-14(18)17(2)16(20)13(10)6-11/h3-4,6,9,12,15,19H,5,7-8H2,1-2H3
InChIKeyVRMBVNNHKJKQIZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.30
Rot. Bonds2

About 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 114826743) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID114826743
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC1CC(C(O)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1
InChIInChI=1S/C16H19NO4/c1-9-5-12(8-21-9)15(19)11-4-3-10-7-14(18)17(2)16(20)13(10)6-11/h3-4,6,9,12,15,19H,5,7-8H2,1-2H3
InChIKeyVRMBVNNHKJKQIZ-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[hydroxy-(5-methyloxolan-3-yl)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

Related Compounds

7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 114826983
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63107443
7-[1,4-dioxan-2-yl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63106689
7-[amino(cyclobutyl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095557
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826691
7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63105980
2-methyl-7-[methylamino(oxolan-3-yl)methyl]-4H-isoquinoline-1,3-dione
CID 63097508
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63104651
(3-bromo-4-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826764
5-[cyclopropyl(hydroxy)methyl]-1-methyl-3H-indol-2-one
CID 61088335
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
CID 63095739

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 114826743) is 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is CC1CC(C(O)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1.
What is the InChIKey of 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is VRMBVNNHKJKQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-5-12(8-21-9)15(19)11-4-3-10-7-14(18)17(2)16(20)13(10)6-11/h3-4,6,9,12,15,19H,5,7-8H2,1-2H3.
What are the key properties of 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 289.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 114826743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).