2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione

C22H28N2O3 — CID 1076054

IUPAC2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)11-15-12-22(3,13-21)14-24(15)18(25)9-6-10-23-19(26)16-7-4-5-8-17(16)20(23)27/h4-5,7-8,15H,6,9-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyYCJVRIQUDJEBNS-NYHFZMIOSA-N
MW368.48 g/mol
LogP3.49
Rot. Bonds4

About 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione (PubChem CID 1076054) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
PubChem CID1076054
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)11-15-12-22(3,13-21)14-24(15)18(25)9-6-10-23-19(26)16-7-4-5-8-17(16)20(23)27/h4-5,7-8,15H,6,9-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyYCJVRIQUDJEBNS-NYHFZMIOSA-N
XLogP3.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108874989
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 98183493
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2997873
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-naphthalen-2-yloxyacetate
CID 7843419
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione (CID 1076054) is 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione?
The InChIKey is YCJVRIQUDJEBNS-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2)11-15-12-22(3,13-21)14-24(15)18(25)9-6-10-23-19(26)16-7-4-5-8-17(16)20(23)27/h4-5,7-8,15H,6,9-14H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione has a molecular weight of 368.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 1076054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).