3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide

C24H32N4O3 — CID 92815262

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2C)CC1
InChIInChI=1S/C24H32N4O3/c1-3-26-12-14-27(15-13-26)21-9-8-18(16-17(21)2)25-22(29)10-11-28-23(30)19-6-4-5-7-20(19)24(28)31/h4-5,8-9,16,19-20H,3,6-7,10-15H2,1-2H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyDTSDTHGDMBBZOI-WOJBJXKFSA-N
MW424.55 g/mol
LogP2.42
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide (PubChem CID 92815262) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide
PubChem CID92815262
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2C)CC1
InChIInChI=1S/C24H32N4O3/c1-3-26-12-14-27(15-13-26)21-9-8-18(16-17(21)2)25-22(29)10-11-28-23(30)19-6-4-5-7-20(19)24(28)31/h4-5,8-9,16,19-20H,3,6-7,10-15H2,1-2H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyDTSDTHGDMBBZOI-WOJBJXKFSA-N
XLogP2.42
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide with MolForge

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 9328434
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]cyclohex-3-ene-1-carboxamide
CID 24525499
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 98307099
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42994963
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 24525463
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-(4-phenylphenyl)acetamide
CID 27050656

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide (CID 92815262) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide is CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2C)CC1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide?
The InChIKey is DTSDTHGDMBBZOI-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-3-26-12-14-27(15-13-26)21-9-8-18(16-17(21)2)25-22(29)10-11-28-23(30)19-6-4-5-7-20(19)24(28)31/h4-5,8-9,16,19-20H,3,6-7,10-15H2,1-2H3,(H,25,29)/t19-,20-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide has a molecular weight of 424.55 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide is sourced from PubChem (CID 92815262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).