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

C20H26N3O3+ — CID 8015413

IUPAC(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-16-8-6-15(7-9-16)22-12-10-21(11-13-22)14-23-19(24)17-4-2-3-5-18(17)20(23)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3/p+1/t17-,18-/m1/s1
InChIKeyFSQUAKFOWZOJBY-QZTJIDSGSA-O
MW356.45 g/mol
LogP0.31
Rot. Bonds4

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

(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 8015413) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID8015413
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-16-8-6-15(7-9-16)22-12-10-21(11-13-22)14-23-19(24)17-4-2-3-5-18(17)20(23)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3/p+1/t17-,18-/m1/s1
InChIKeyFSQUAKFOWZOJBY-QZTJIDSGSA-O
XLogP0.31
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 8015413) is (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1.
What is the InChIKey of (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FSQUAKFOWZOJBY-QZTJIDSGSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-26-16-8-6-15(7-9-16)22-12-10-21(11-13-22)14-23-19(24)17-4-2-3-5-18(17)20(23)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3/p+1/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 356.45 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 8015413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).