1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone

C16H20N2O2 — CID 120636073

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H20N2O2/c1-9-2-3-10(17)6-11(9)16(19)18-7-12-13(8-18)15-5-4-14(12)20-15/h2-3,6,12-15H,4-5,7-8,17H2,1H3
InChIKeyCIPOBLXQFZVVFJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.83
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone (PubChem CID 120636073) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
PubChem CID120636073
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H20N2O2/c1-9-2-3-10(17)6-11(9)16(19)18-7-12-13(8-18)15-5-4-14(12)20-15/h2-3,6,12-15H,4-5,7-8,17H2,1H3
InChIKeyCIPOBLXQFZVVFJ-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone 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

(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 120635302
(5-amino-2-methylphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 120645207
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168260
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone;hydrochloride
CID 120625558

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone (CID 120636073) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone is Cc1ccc(N)cc1C(=O)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone?
The InChIKey is CIPOBLXQFZVVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9-2-3-10(17)6-11(9)16(19)18-7-12-13(8-18)15-5-4-14(12)20-15/h2-3,6,12-15H,4-5,7-8,17H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone has a molecular weight of 272.35 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone is sourced from PubChem (CID 120636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).