(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C24H26FN3O2 — CID 91905955

IUPAC(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H26FN3O2/c25-22-8-4-3-7-19(22)14-27-15-20-21(16-27)24(30)28(23(20)29)12-11-26-10-9-17-5-1-2-6-18(17)13-26/h1-8,20-21H,9-16H2/t20-,21+
InChIKeyNNMLUBHFZQCOEX-OYRHEFFESA-N
MW407.49 g/mol
LogP2.30
Rot. Bonds5

About (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905955) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905955
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H26FN3O2/c25-22-8-4-3-7-19(22)14-27-15-20-21(16-27)24(30)28(23(20)29)12-11-26-10-9-17-5-1-2-6-18(17)13-26/h1-8,20-21H,9-16H2/t20-,21+
InChIKeyNNMLUBHFZQCOEX-OYRHEFFESA-N
XLogP2.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3242294
5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
2-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 3139690
1-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-butyl]-pyrrolidine-2,5-dione
CID 10827084
5-[(2-Chloro-4-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905959
(3aR,6aS)-2-phenethyl-5-[4-(trifluoromethyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905968
1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 45145663
4-({4,6-Dioxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrol-2-YL}methyl)benzonitrile
CID 91905956
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
4-(4-Benzylpiperazine-1-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 24225192
1-Benzyl-4-(4-benzylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 24982385
(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201579

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905955) is (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1.
What is the InChIKey of (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is NNMLUBHFZQCOEX-OYRHEFFESA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-22-8-4-3-7-19(22)14-27-15-20-21(16-27)24(30)28(23(20)29)12-11-26-10-9-17-5-1-2-6-18(17)13-26/h1-8,20-21H,9-16H2/t20-,21+.
What are the key properties of (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 407.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).