(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide

C23H26N4O3 — CID 2285252

IUPAC(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
SMILESCc1cc(C)nc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)n1
InChIInChI=1S/C23H26N4O3/c1-14-12-15(2)25-23(24-14)26-20(28)19(13-16-8-4-3-5-9-16)27-21(29)17-10-6-7-11-18(17)22(27)30/h3-5,8-9,12,17-19H,6-7,10-11,13H2,1-2H3,(H,24,25,26,28)/t17-,18+,19-/m1/s1
InChIKeyHFVXNRINUXJUCC-CEXWTWQISA-N
MW406.49 g/mol
LogP2.82
Rot. Bonds5

About (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide

(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide (PubChem CID 2285252) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
PubChem CID2285252
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
SMILESCc1cc(C)nc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)n1
InChIInChI=1S/C23H26N4O3/c1-14-12-15(2)25-23(24-14)26-20(28)19(13-16-8-4-3-5-9-16)27-21(29)17-10-6-7-11-18(17)22(27)30/h3-5,8-9,12,17-19H,6-7,10-11,13H2,1-2H3,(H,24,25,26,28)/t17-,18+,19-/m1/s1
InChIKeyHFVXNRINUXJUCC-CEXWTWQISA-N
XLogP2.82
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide (CID 2285252) is (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide is Cc1cc(C)nc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)n1.
What is the InChIKey of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide?
The InChIKey is HFVXNRINUXJUCC-CEXWTWQISA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-12-15(2)25-23(24-14)26-20(28)19(13-16-8-4-3-5-9-16)27-21(29)17-10-6-7-11-18(17)22(27)30/h3-5,8-9,12,17-19H,6-7,10-11,13H2,1-2H3,(H,24,25,26,28)/t17-,18+,19-/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide?
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide has a molecular weight of 406.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2285252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).