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

C23H31N3O2 — CID 9172331

IUPAC(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1ccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-17(2)19-9-7-18(8-10-19)15-24-11-13-25(14-12-24)16-26-22(27)20-5-3-4-6-21(20)23(26)28/h3-4,7-10,17,20-21H,5-6,11-16H2,1-2H3/t20-,21+
InChIKeyYSFFEQQFBNUUJZ-OYRHEFFESA-N
MW381.52 g/mol
LogP2.84
Rot. Bonds5

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

(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9172331) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9172331
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1ccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-17(2)19-9-7-18(8-10-19)15-24-11-13-25(14-12-24)16-26-22(27)20-5-3-4-6-21(20)23(26)28/h3-4,7-10,17,20-21H,5-6,11-16H2,1-2H3/t20-,21+
InChIKeyYSFFEQQFBNUUJZ-OYRHEFFESA-N
XLogP2.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.84
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,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9332150
(5S)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 9172270
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9172288
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172286
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55357655
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51632287
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
(5S,6R)-6-methyl-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172299
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9330687
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9172331) is (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)c1ccc(CN2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1.
What is the InChIKey of (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YSFFEQQFBNUUJZ-OYRHEFFESA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17(2)19-9-7-18(8-10-19)15-24-11-13-25(14-12-24)16-26-22(27)20-5-3-4-6-21(20)23(26)28/h3-4,7-10,17,20-21H,5-6,11-16H2,1-2H3/t20-,21+.
What are the key properties of (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 381.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9172331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).