(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O3 — CID 11936700

IUPAC(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H27N3O3/c1-16(25-21(27)18-9-5-6-10-19(18)22(25)28)20(26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-8,16,18-19H,9-15H2,1H3/t16-,18+,19+/m1/s1
InChIKeyXGBNIRZWWOYETN-NEWSRXKRSA-N
MW381.48 g/mol
LogP1.67
Rot. Bonds4

About (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11936700) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11936700
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H27N3O3/c1-16(25-21(27)18-9-5-6-10-19(18)22(25)28)20(26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-8,16,18-19H,9-15H2,1H3/t16-,18+,19+/m1/s1
InChIKeyXGBNIRZWWOYETN-NEWSRXKRSA-N
XLogP1.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.67
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-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43017395
(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6591001
2-[4-methyl-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24515380
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11936700) is (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XGBNIRZWWOYETN-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(25-21(27)18-9-5-6-10-19(18)22(25)28)20(26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-8,16,18-19H,9-15H2,1H3/t16-,18+,19+/m1/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11936700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).