(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide

C23H30N2O5 — CID 129420072

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
SMILESCCOc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C23H30N2O5/c1-5-30-19-11-10-15(13-20(19)29-4)24-21(26)18(12-14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-7,10-11,13-14,16-18H,5,8-9,12H2,1-4H3,(H,24,26)/t16-,17-,18+/m1/s1
InChIKeyUDXLSOKDQGPVSA-KURKYZTESA-N
MW414.50 g/mol
LogP3.40
Rot. Bonds8

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide (PubChem CID 129420072) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
PubChem CID129420072
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
SMILESCCOc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C23H30N2O5/c1-5-30-19-11-10-15(13-20(19)29-4)24-21(26)18(12-14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-7,10-11,13-14,16-18H,5,8-9,12H2,1-4H3,(H,24,26)/t16-,17-,18+/m1/s1
InChIKeyUDXLSOKDQGPVSA-KURKYZTESA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide with MolForge

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxy-3-fluorophenyl)-4-methylpentanamide
CID 55916647
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chloro-4-fluorophenyl)-4-methylpentanamide
CID 51477710
N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 112760674
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-oxochromen-6-yl)pentanamide
CID 124840322
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 55654259
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide
CID 51480143
2-chloro-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 43346919
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24628746
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide (CID 129420072) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide is CCOc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide?
The InChIKey is UDXLSOKDQGPVSA-KURKYZTESA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-30-19-11-10-15(13-20(19)29-4)24-21(26)18(12-14(2)3)25-22(27)16-8-6-7-9-17(16)23(25)28/h6-7,10-11,13-14,16-18H,5,8-9,12H2,1-4H3,(H,24,26)/t16-,17-,18+/m1/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide has a molecular weight of 414.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide is sourced from PubChem (CID 129420072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).