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

C21H27N3O2 — CID 9171616

IUPAC(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-5-4-6-17(13-16)14-22-9-11-23(12-10-22)15-24-20(25)18-7-2-3-8-19(18)21(24)26/h2-6,13,18-19H,7-12,14-15H2,1H3/t18-,19+
InChIKeyHPBSPOJSBVHGDO-KDURUIRLSA-N
MW353.47 g/mol
LogP2.02
Rot. Bonds4

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

(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9171616) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9171616
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-5-4-6-17(13-16)14-22-9-11-23(12-10-22)15-24-20(25)18-7-2-3-8-19(18)21(24)26/h2-6,13,18-19H,7-12,14-15H2,1H3/t18-,19+
InChIKeyHPBSPOJSBVHGDO-KDURUIRLSA-N
XLogP2.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9172331
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
(5R,6R)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171589
(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171595
2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aS,7aS)-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749567
(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51632287
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9171616) is (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1.
What is the InChIKey of (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HPBSPOJSBVHGDO-KDURUIRLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-5-4-6-17(13-16)14-22-9-11-23(12-10-22)15-24-20(25)18-7-2-3-8-19(18)21(24)26/h2-6,13,18-19H,7-12,14-15H2,1H3/t18-,19+.
What are the key properties of (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 353.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9171616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).