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

C16H16N2O3 — CID 63095384

IUPAC7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccoc1C(N)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H16N2O3/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8,17H2,1-2H3
InChIKeyPXALDGRHQQJQAR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.79
Rot. Bonds2

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

7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63095384) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63095384
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccoc1C(N)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H16N2O3/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8,17H2,1-2H3
InChIKeyPXALDGRHQQJQAR-UHFFFAOYSA-N
XLogP1.79
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.79
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 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 63095384) is 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is Cc1ccoc1C(N)c1ccc2c(c1)C(=O)N(C)C(=O)C2.
What is the InChIKey of 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is PXALDGRHQQJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-5-6-21-15(9)14(17)11-4-3-10-8-13(19)18(2)16(20)12(10)7-11/h3-7,14H,8,17H2,1-2H3.
What are the key properties of 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63095384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).