2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one

C35H41N3O2 — CID 4014420

IUPAC2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C35H41N3O2/c1-24(14-15-25-10-6-5-7-11-25)38-31(29-12-8-9-13-30(29)33(38)40)36-27-18-16-26(17-19-27)32(39)37-23-35(4)21-28(37)20-34(2,3)22-35/h5-13,16-19,24,28,31,36H,14-15,20-23H2,1-4H3
InChIKeyNICLJLBLYZAUEI-UHFFFAOYSA-N
MW535.73 g/mol
LogP7.32
Rot. Bonds7

About 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one

2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one (PubChem CID 4014420) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
PubChem CID4014420
Molecular FormulaC35H41N3O2
Molecular Weight535.73 g/mol
Exact Mass535.32
IUPAC Name2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C35H41N3O2/c1-24(14-15-25-10-6-5-7-11-25)38-31(29-12-8-9-13-30(29)33(38)40)36-27-18-16-26(17-19-27)32(39)37-23-35(4)21-28(37)20-34(2,3)22-35/h5-13,16-19,24,28,31,36H,14-15,20-23H2,1-4H3
InChIKeyNICLJLBLYZAUEI-UHFFFAOYSA-N
XLogP7.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-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

Related Compounds

(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
CID 71010353
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
N-cyclopropyl-4-[(3-oxo-2-propan-2-yl-1H-isoindol-1-yl)amino]benzamide
CID 3458349
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate
CID 11750886

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one?
The IUPAC name of 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one (CID 4014420) is 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one is CC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one?
The InChIKey is NICLJLBLYZAUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-24(14-15-25-10-6-5-7-11-25)38-31(29-12-8-9-13-30(29)33(38)40)36-27-18-16-26(17-19-27)32(39)37-23-35(4)21-28(37)20-34(2,3)22-35/h5-13,16-19,24,28,31,36H,14-15,20-23H2,1-4H3.
What are the key properties of 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one?
2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one has a molecular weight of 535.73 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 4014420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).