(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

C23H35N3O5+2 — CID 9324238

IUPAC(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
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)c(OC)c1OC
InChIInChI=1S/C23H33N3O5/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-24-10-12-25(13-11-24)15-26-22(27)17-6-4-5-7-18(17)23(26)28/h8-9,17-18H,4-7,10-15H2,1-3H3/p+2/t17-,18-/m0/s1
InChIKeyQNFATPDLJJSBJI-ROUUACIJSA-P
MW433.55 g/mol
LogP-0.87
Rot. Bonds7

About (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

(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 (PubChem CID 9324238) has the molecular formula C23H35N3O5+2 and a molecular weight of 433.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9324238
Molecular FormulaC23H35N3O5+2
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name(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
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)c(OC)c1OC
InChIInChI=1S/C23H33N3O5/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-24-10-12-25(13-11-24)15-26-22(27)17-6-4-5-7-18(17)23(26)28/h8-9,17-18H,4-7,10-15H2,1-3H3/p+2/t17-,18-/m0/s1
InChIKeyQNFATPDLJJSBJI-ROUUACIJSA-P
XLogP-0.87
TPSA73.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6970842
1-(3-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755703
(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
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11905601
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione
CID 9324213
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[NH+]2CC[NH+](CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is QNFATPDLJJSBJI-ROUUACIJSA-P. The full InChI is InChI=1S/C23H33N3O5/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-24-10-12-25(13-11-24)15-26-22(27)17-6-4-5-7-18(17)23(26)28/h8-9,17-18H,4-7,10-15H2,1-3H3/p+2/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.55 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9324238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).