(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H29N3O2+2 — CID 9282681

IUPAC(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H27N3O2/c28-23-21-10-3-4-11-22(21)24(29)27(23)17-26-14-12-25(13-15-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-9,21-22H,10-17H2/p+2/t21-,22+
InChIKeyFYNNBNJJJSGXFF-SZPZYZBQSA-P
MW391.52 g/mol
LogP0.03
Rot. Bonds4

About (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9282681) has the molecular formula C24H29N3O2+2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9282681
Molecular FormulaC24H29N3O2+2
Molecular Weight391.52 g/mol
Exact Mass391.22
IUPAC Name(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H27N3O2/c28-23-21-10-3-4-11-22(21)24(29)27(23)17-26-14-12-25(13-15-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-9,21-22H,10-17H2/p+2/t21-,22+
InChIKeyFYNNBNJJJSGXFF-SZPZYZBQSA-P
XLogP0.03
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
4-(naphthalen-1-ylmethyl)morpholin-4-ium
CID 6942888
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9046873
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
1-(naphthalen-1-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7026401
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
(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
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9282681) is (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FYNNBNJJJSGXFF-SZPZYZBQSA-P. The full InChI is InChI=1S/C24H27N3O2/c28-23-21-10-3-4-11-22(21)24(29)27(23)17-26-14-12-25(13-15-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-9,21-22H,10-17H2/p+2/t21-,22+.
What are the key properties of (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 391.52 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9282681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).