(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H26N4O2 — CID 92764794

IUPAC(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H26N4O2/c24-18-16-6-1-2-7-17(16)19(25)23(18)14-22-11-9-21(10-12-22)13-15-5-3-4-8-20-15/h3-5,8,16-17H,1-2,6-7,9-14H2/t16-,17-/m1/s1
InChIKeyOGQNTZLGZHLYAL-IAGOWNOFSA-N
MW342.44 g/mol
LogP1.33
Rot. Bonds4

About (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92764794) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92764794
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H26N4O2/c24-18-16-6-1-2-7-17(16)19(25)23(18)14-22-11-9-21(10-12-22)13-15-5-3-4-8-20-15/h3-5,8,16-17H,1-2,6-7,9-14H2/t16-,17-/m1/s1
InChIKeyOGQNTZLGZHLYAL-IAGOWNOFSA-N
XLogP1.33
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
2-[(4-bromopiperidin-1-yl)methyl]pyridine
CID 80680400
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24623494
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-2-ylmethyl)piperazine
CID 787081
2-cyclopentyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 171130226
1-cyclopentyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572605
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 131703770
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92764794) is (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2ccccn2)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OGQNTZLGZHLYAL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O2/c24-18-16-6-1-2-7-17(16)19(25)23(18)14-22-11-9-21(10-12-22)13-15-5-3-4-8-20-15/h3-5,8,16-17H,1-2,6-7,9-14H2/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 342.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92764794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).