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

C18H21ClN2O3 — CID 7988265

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H21ClN2O3/c1-11(16(22)20-10-12-6-2-5-9-15(12)19)21-17(23)13-7-3-4-8-14(13)18(21)24/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,14+/m0/s1
InChIKeyMKRUCUKQYJSQJY-IACUBPJLSA-N
MW348.83 g/mol
LogP2.52
Rot. Bonds4

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

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 7988265) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID7988265
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H21ClN2O3/c1-11(16(22)20-10-12-6-2-5-9-15(12)19)21-17(23)13-7-3-4-8-14(13)18(21)24/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,14+/m0/s1
InChIKeyMKRUCUKQYJSQJY-IACUBPJLSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8557703
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112790688
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]propanamide
CID 124742659
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
(2S)-N-[(2-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)propanamide
CID 9444015
N-(3-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112793452
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylpyrrolidin-1-yl)propanamide
CID 136513372
(2S)-2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 124777590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 7988265) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is C[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is MKRUCUKQYJSQJY-IACUBPJLSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11(16(22)20-10-12-6-2-5-9-15(12)19)21-17(23)13-7-3-4-8-14(13)18(21)24/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,14+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 348.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 7988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).