3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide

C21H20ClN3O3 — CID 2909434

IUPAC3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide
SMILESCc1ccnc2c(NC(=O)CCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12
InChIInChI=1S/C21H20ClN3O3/c1-12-7-9-23-19-14(12)3-2-4-17(19)24-18(26)8-10-25-20(27)15-6-5-13(22)11-16(15)21(25)28/h2-5,7,9,15-16H,6,8,10-11H2,1H3,(H,24,26)
InChIKeyIYMQULPWRJTYNH-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.39
Rot. Bonds4

About 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide

3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide (PubChem CID 2909434) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide
PubChem CID2909434
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide
SMILESCc1ccnc2c(NC(=O)CCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12
InChIInChI=1S/C21H20ClN3O3/c1-12-7-9-23-19-14(12)3-2-4-17(19)24-18(26)8-10-25-20(27)15-6-5-13(22)11-16(15)21(25)28/h2-5,7,9,15-16H,6,8,10-11H2,1H3,(H,24,26)
InChIKeyIYMQULPWRJTYNH-UHFFFAOYSA-N
XLogP3.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3125843
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide
CID 3236089
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)butanamide
CID 8816980
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide?
The IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide (CID 2909434) is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide.
What is the SMILES notation for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide?
The canonical SMILES for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide is Cc1ccnc2c(NC(=O)CCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12.
What is the InChIKey of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide?
The InChIKey is IYMQULPWRJTYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-12-7-9-23-19-14(12)3-2-4-17(19)24-18(26)8-10-25-20(27)15-6-5-13(22)11-16(15)21(25)28/h2-5,7,9,15-16H,6,8,10-11H2,1H3,(H,24,26).
What are the key properties of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide?
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide has a molecular weight of 397.86 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide is sourced from PubChem (CID 2909434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).