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

C22H26N4O4 — CID 124818173

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc([C@H](NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nccn2C)cc1
InChIInChI=1S/C22H26N4O4/c1-25-12-11-23-20(25)19(14-7-9-15(30-2)10-8-14)24-18(27)13-26-21(28)16-5-3-4-6-17(16)22(26)29/h7-12,16-17,19H,3-6,13H2,1-2H3,(H,24,27)/t16-,17-,19+/m1/s1
InChIKeyNAJMWRJNQMYJTK-LMMKCTJWSA-N
MW410.47 g/mol
LogP1.81
Rot. Bonds6

About 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

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 (PubChem CID 124818173) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID124818173
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1ccc([C@H](NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nccn2C)cc1
InChIInChI=1S/C22H26N4O4/c1-25-12-11-23-20(25)19(14-7-9-15(30-2)10-8-14)24-18(27)13-26-21(28)16-5-3-4-6-17(16)22(26)29/h7-12,16-17,19H,3-6,13H2,1-2H3,(H,24,27)/t16-,17-,19+/m1/s1
InChIKeyNAJMWRJNQMYJTK-LMMKCTJWSA-N
XLogP1.81
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopentyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 25346365
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25334850
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25334851
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505
2-(2-bicyclo[2.2.1]heptanyl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 42924349
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46647829
4-amino-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564384
(2S)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 39508060
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 17496386
N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 25388473
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H](NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nccn2C)cc1.
What is the InChIKey of 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?
The InChIKey is NAJMWRJNQMYJTK-LMMKCTJWSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-25-12-11-23-20(25)19(14-7-9-15(30-2)10-8-14)24-18(27)13-26-21(28)16-5-3-4-6-17(16)22(26)29/h7-12,16-17,19H,3-6,13H2,1-2H3,(H,24,27)/t16-,17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124818173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).