2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

C21H24N4O3 — CID 124828528

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H24N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-22-13-24)23-19(26)12-25-20(27)17-4-2-3-5-18(17)21(25)28/h6-11,13-14,17-18H,2-5,12H2,1H3,(H,23,26)/t14-,17+,18+/m0/s1
InChIKeyPOHJUTVUVRZQLJ-BMGDILEWSA-N
MW380.45 g/mol
LogP2.22
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 124828528) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
PubChem CID124828528
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H24N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-22-13-24)23-19(26)12-25-20(27)17-4-2-3-5-18(17)21(25)28/h6-11,13-14,17-18H,2-5,12H2,1H3,(H,23,26)/t14-,17+,18+/m0/s1
InChIKeyPOHJUTVUVRZQLJ-BMGDILEWSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-cyclopentyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 27811841
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 31360865
N-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 9118452
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 42892637
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 98614205
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 40713294
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010

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-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (CID 124828528) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is POHJUTVUVRZQLJ-BMGDILEWSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(15-6-8-16(9-7-15)24-11-10-22-13-24)23-19(26)12-25-20(27)17-4-2-3-5-18(17)21(25)28/h6-11,13-14,17-18H,2-5,12H2,1H3,(H,23,26)/t14-,17+,18+/m0/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 124828528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).