(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide

C17H15Cl3N2O3 — CID 7446574

IUPAC(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C17H15Cl3N2O3/c1-8(15(23)21-10-3-5-13(19)14(20)7-10)22-16(24)11-4-2-9(18)6-12(11)17(22)25/h2-3,5,7-8,11-12H,4,6H2,1H3,(H,21,23)/t8-,11-,12-/m1/s1
InChIKeyDOJLHUMRZPZHPU-GGZOMVNGSA-N
MW401.68 g/mol
LogP3.84
Rot. Bonds3

About (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide

(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 7446574) has the molecular formula C17H15Cl3N2O3 and a molecular weight of 401.68 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
PubChem CID7446574
Molecular FormulaC17H15Cl3N2O3
Molecular Weight401.68 g/mol
Exact Mass400.01
IUPAC Name(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C17H15Cl3N2O3/c1-8(15(23)21-10-3-5-13(19)14(20)7-10)22-16(24)11-4-2-9(18)6-12(11)17(22)25/h2-3,5,7-8,11-12H,4,6H2,1H3,(H,21,23)/t8-,11-,12-/m1/s1
InChIKeyDOJLHUMRZPZHPU-GGZOMVNGSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 11904871
(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
CID 7470192
ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
CID 11904866
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 7029722
(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
CID 11877324
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 87040065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide (CID 7446574) is (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide?
The InChIKey is DOJLHUMRZPZHPU-GGZOMVNGSA-N. The full InChI is InChI=1S/C17H15Cl3N2O3/c1-8(15(23)21-10-3-5-13(19)14(20)7-10)22-16(24)11-4-2-9(18)6-12(11)17(22)25/h2-3,5,7-8,11-12H,4,6H2,1H3,(H,21,23)/t8-,11-,12-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide?
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 401.68 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 7446574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).