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

C24H24N2O5 — CID 92816832

IUPACN-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](NC(=O)COc4cccc(C)c4)C=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H24N2O5/c1-15-5-3-6-18(13-15)31-14-21(27)25-20-8-4-7-19-22(20)24(29)26(23(19)28)16-9-11-17(30-2)12-10-16/h3-6,8-13,19-20,22H,7,14H2,1-2H3,(H,25,27)/t19-,20+,22+/m1/s1
InChIKeyRGCCJKOSPLTQPG-URVUXULASA-N
MW420.47 g/mol
LogP2.63
Rot. Bonds6

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

N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 92816832) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide
PubChem CID92816832
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC NameN-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](NC(=O)COc4cccc(C)c4)C=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H24N2O5/c1-15-5-3-6-18(13-15)31-14-21(27)25-20-8-4-7-19-22(20)24(29)26(23(19)28)16-9-11-17(30-2)12-10-16/h3-6,8-13,19-20,22H,7,14H2,1-2H3,(H,25,27)/t19-,20+,22+/m1/s1
InChIKeyRGCCJKOSPLTQPG-URVUXULASA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide (CID 92816832) is N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide is COc1ccc(N2C(=O)[C@@H]3[C@@H](NC(=O)COc4cccc(C)c4)C=CC[C@H]3C2=O)cc1.
What is the InChIKey of N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide?
The InChIKey is RGCCJKOSPLTQPG-URVUXULASA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15-5-3-6-18(13-15)31-14-21(27)25-20-8-4-7-19-22(20)24(29)26(23(19)28)16-9-11-17(30-2)12-10-16/h3-6,8-13,19-20,22H,7,14H2,1-2H3,(H,25,27)/t19-,20+,22+/m1/s1.
What are the key properties of N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide?
N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 420.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 92816832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).