2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione

C29H29N3O4 — CID 158891815

IUPAC2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
SMILESC[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O.N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO2.C14H14N2O2/c1-8-6-9-7-12(9)13(8)16-14(17)10-4-2-3-5-11(10)15(16)18;15-11-6-7-5-10(7)12(11)16-13(17)8-3-1-2-4-9(8)14(16)18/h2-5,8-9,12-13H,6-7H2,1H3;1-4,7,10-12H,5-6,15H2/t8-,9+,12-,13-;7-,10-,11-,12+/m00/s1
InChIKeyJEIHCWHTFLRFAB-PWOIXPBTSA-N
MW483.57 g/mol
LogP3.35
Rot. Bonds2

About 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione

2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione (PubChem CID 158891815) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
PubChem CID158891815
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
SMILESC[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O.N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO2.C14H14N2O2/c1-8-6-9-7-12(9)13(8)16-14(17)10-4-2-3-5-11(10)15(16)18;15-11-6-7-5-10(7)12(11)16-13(17)8-3-1-2-4-9(8)14(16)18/h2-5,8-9,12-13H,6-7H2,1H3;1-4,7,10-12H,5-6,15H2/t8-,9+,12-,13-;7-,10-,11-,12+/m00/s1
InChIKeyJEIHCWHTFLRFAB-PWOIXPBTSA-N
XLogP3.35
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-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

2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
CID 102049318
2-trimethylsilylethyl N-[(1S,2R,3S,5S)-2-(1,3-dioxoisoindol-2-yl)-3-bicyclo[3.1.0]hexanyl]carbamate
CID 131736925
2-[(1S,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]isoindole-1,3-dione
CID 57333815
2-(2-amino-4-ethoxycyclobutyl)-3-methylideneisoindol-1-one
CID 66194764
2-[(1R,2R,3S,4R,5R,6R,7S)-3,4,5,6-tetrahydroxy-2-bicyclo[5.1.0]octanyl]isoindole-1,3-dione
CID 122389302
2-[(1S,2S,7R)-3,4,5,6-tetrahydroxy-2-bicyclo[5.1.0]octanyl]isoindole-1,3-dione
CID 11186237
2-(4-methylpyrrolidin-3-yl)isoindole-1,3-dione
CID 58030165
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-(2-amino-4-ethoxycyclobutyl)-4H-isoquinoline-1,3-dione
CID 66195341
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 175743610

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione (CID 158891815) is 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione is C[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O.N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione?
The InChIKey is JEIHCWHTFLRFAB-PWOIXPBTSA-N. The full InChI is InChI=1S/C15H15NO2.C14H14N2O2/c1-8-6-9-7-12(9)13(8)16-14(17)10-4-2-3-5-11(10)15(16)18;15-11-6-7-5-10(7)12(11)16-13(17)8-3-1-2-4-9(8)14(16)18/h2-5,8-9,12-13H,6-7H2,1H3;1-4,7,10-12H,5-6,15H2/t8-,9+,12-,13-;7-,10-,11-,12+/m00/s1.
What are the key properties of 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione?
2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione has a molecular weight of 483.57 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3S,5S)-3-amino-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione;2-[(1S,2S,3S,5S)-3-methyl-2-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione is sourced from PubChem (CID 158891815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).