(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H31N3O3+2 — CID 9320320

IUPAC(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C22H29N3O3/c1-16-7-8-20(28-2)17(13-16)14-23-9-11-24(12-10-23)15-25-21(26)18-5-3-4-6-19(18)22(25)27/h3-4,7-8,13,18-19H,5-6,9-12,14-15H2,1-2H3/p+2/t18-,19-/m1/s1
InChIKeyHJLPDFGRVDMNOB-RTBURBONSA-P
MW385.51 g/mol
LogP-0.80
Rot. Bonds5

About (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9320320) has the molecular formula C22H31N3O3+2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9320320
Molecular FormulaC22H31N3O3+2
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C22H29N3O3/c1-16-7-8-20(28-2)17(13-16)14-23-9-11-24(12-10-23)15-25-21(26)18-5-3-4-6-19(18)22(25)27/h3-4,7-8,13,18-19H,5-6,9-12,14-15H2,1-2H3/p+2/t18-,19-/m1/s1
InChIKeyHJLPDFGRVDMNOB-RTBURBONSA-P
XLogP-0.80
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9320305
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320266
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
(5S,6R)-3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320247
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9282681
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 8997420

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9320320) is (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(C)cc1C[NH+]1CC[NH+](CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HJLPDFGRVDMNOB-RTBURBONSA-P. The full InChI is InChI=1S/C22H29N3O3/c1-16-7-8-20(28-2)17(13-16)14-23-9-11-24(12-10-23)15-25-21(26)18-5-3-4-6-19(18)22(25)27/h3-4,7-8,13,18-19H,5-6,9-12,14-15H2,1-2H3/p+2/t18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9320320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).