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

C17H18N2O4 — CID 7733779

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-23-12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyLDVOFEXJYXISHT-ZIAGYGMSSA-N
MW314.34 g/mol
LogP1.58
Rot. Bonds4

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

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 7733779) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID7733779
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-23-12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyLDVOFEXJYXISHT-ZIAGYGMSSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.58
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

N-(3,5-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4805818
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 42902520
2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)acetamide
CID 1472554
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8528506
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide (CID 7733779) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LDVOFEXJYXISHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,18,20)/t13-,14-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 314.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7733779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).