2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide

C23H28ClN3O4 — CID 132612319

IUPAC2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H28ClN3O4/c1-3-25-21(29)15(2)27(14-16-7-6-8-17(24)13-16)20(28)11-12-26-22(30)18-9-4-5-10-19(18)23(26)31/h4-8,13,15,18-19H,3,9-12,14H2,1-2H3,(H,25,29)/t15?,18-,19+
InChIKeyUVZNBMZJQYAAMA-QNBRMCRTSA-N
MW445.95 g/mol
LogP2.53
Rot. Bonds8

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132612319) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132612319
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H28ClN3O4/c1-3-25-21(29)15(2)27(14-16-7-6-8-17(24)13-16)20(28)11-12-26-22(30)18-9-4-5-10-19(18)23(26)31/h4-8,13,15,18-19H,3,9-12,14H2,1-2H3,(H,25,29)/t15?,18-,19+
InChIKeyUVZNBMZJQYAAMA-QNBRMCRTSA-N
XLogP2.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552589
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132944848
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132944844
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100627313
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132614844
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132619410
(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100500051
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676851
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132727965
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132618270
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132655993
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100652977

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132612319) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is UVZNBMZJQYAAMA-QNBRMCRTSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-3-25-21(29)15(2)27(14-16-7-6-8-17(24)13-16)20(28)11-12-26-22(30)18-9-4-5-10-19(18)23(26)31/h4-8,13,15,18-19H,3,9-12,14H2,1-2H3,(H,25,29)/t15?,18-,19+.
What are the key properties of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 445.95 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132612319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).