3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide

C19H23ClN2O3 — CID 8751728

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O3/c1-12(13-6-8-14(20)9-7-13)21-17(23)10-11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1
InChIKeyYIUAMUSAAZRJEE-VBNZEHGJSA-N
MW362.86 g/mol
LogP3.08
Rot. Bonds5

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide (PubChem CID 8751728) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
PubChem CID8751728
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O3/c1-12(13-6-8-14(20)9-7-13)21-17(23)10-11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1
InChIKeyYIUAMUSAAZRJEE-VBNZEHGJSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide 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

N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55575236
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 11928712
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propanamide
CID 98407151
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 47024062
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propanamide
CID 39497534
N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
CID 46598913
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]propanamide
CID 8855775
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]propanamide
CID 11934349
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
CID 26180252
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
CID 46463459
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 8500657

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide (CID 8751728) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide?
The InChIKey is YIUAMUSAAZRJEE-VBNZEHGJSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-12(13-6-8-14(20)9-7-13)21-17(23)10-11-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide has a molecular weight of 362.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 8751728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).