7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one

C17H20N2O3 — CID 67255363

IUPAC7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O
InChIInChI=1S/C17H20N2O3/c1-19-10-13-12(2-3-14(18)15(13)16(19)20)11-4-6-17(7-5-11)21-8-9-22-17/h2-4H,5-10,18H2,1H3
InChIKeyINSCKGGSKJRJAA-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.16
Rot. Bonds1

About 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one

7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one (PubChem CID 67255363) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one
PubChem CID67255363
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O
InChIInChI=1S/C17H20N2O3/c1-19-10-13-12(2-3-14(18)15(13)16(19)20)11-4-6-17(7-5-11)21-8-9-22-17/h2-4H,5-10,18H2,1H3
InChIKeyINSCKGGSKJRJAA-UHFFFAOYSA-N
XLogP2.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one 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-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one (CID 67255363) is 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one is CN1Cc2c(C3=CCC4(CC3)OCCO4)ccc(N)c2C1=O.
What is the InChIKey of 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one?
The InChIKey is INSCKGGSKJRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-10-13-12(2-3-14(18)15(13)16(19)20)11-4-6-17(7-5-11)21-8-9-22-17/h2-4H,5-10,18H2,1H3.
What are the key properties of 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one?
7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one has a molecular weight of 300.36 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 67255363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).