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

C24H24N2O4 — CID 8528506

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O4/c1-30-18-13-11-17(12-14-18)22(16-7-3-2-4-8-16)25-21(27)15-26-23(28)19-9-5-6-10-20(19)24(26)29/h2-8,11-14,19-20,22H,9-10,15H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyDEKLJRUPMXNCLV-VWPQPMDRSA-N
MW404.47 g/mol
LogP2.85
Rot. Bonds6

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

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide (PubChem CID 8528506) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
PubChem CID8528506
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O4/c1-30-18-13-11-17(12-14-18)22(16-7-3-2-4-8-16)25-21(27)15-26-23(28)19-9-5-6-10-20(19)24(26)29/h2-8,11-14,19-20,22H,9-10,15H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyDEKLJRUPMXNCLV-VWPQPMDRSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.85
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

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8581331
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
CID 46440756
N-[(4-methoxyphenyl)-phenylmethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18166415
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 11930023
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8709816
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 124818173

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide (CID 8528506) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide is COc1ccc([C@@H](NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The InChIKey is DEKLJRUPMXNCLV-VWPQPMDRSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-30-18-13-11-17(12-14-18)22(16-7-3-2-4-8-16)25-21(27)15-26-23(28)19-9-5-6-10-20(19)24(26)29/h2-8,11-14,19-20,22H,9-10,15H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 8528506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).