2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H25N3O4 — CID 2999161

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-16-8-6-15(7-9-16)22-10-12-23(13-11-22)19(25)14-24-20(26)17-4-2-3-5-18(17)21(24)27/h2-3,6-9,17-18H,4-5,10-14H2,1H3
InChIKeyLCJKANMJYMKYJU-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.29
Rot. Bonds4

About 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2999161) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2999161
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-16-8-6-15(7-9-16)22-10-12-23(13-11-22)19(25)14-24-20(26)17-4-2-3-5-18(17)21(24)27/h2-3,6-9,17-18H,4-5,10-14H2,1H3
InChIKeyLCJKANMJYMKYJU-UHFFFAOYSA-N
XLogP1.29
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2999161) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LCJKANMJYMKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-28-16-8-6-15(7-9-16)22-10-12-23(13-11-22)19(25)14-24-20(26)17-4-2-3-5-18(17)21(24)27/h2-3,6-9,17-18H,4-5,10-14H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2999161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).