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

C24H25ClFN3O2 — CID 91905958

IUPAC(3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cc(Cl)ccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H25ClFN3O2/c25-19-5-6-22(26)18(11-19)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+
InChIKeyXSGRYDBVWFFELZ-OYRHEFFESA-N
MW441.93 g/mol
LogP2.95
Rot. Bonds5

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

(3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905958) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905958
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name(3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cc(Cl)ccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H25ClFN3O2/c25-19-5-6-22(26)18(11-19)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+
InChIKeyXSGRYDBVWFFELZ-OYRHEFFESA-N
XLogP2.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905958) is (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3cc(Cl)ccc3F)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1.
What is the InChIKey of (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is XSGRYDBVWFFELZ-OYRHEFFESA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c25-19-5-6-22(26)18(11-19)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+.
What are the key properties of (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 441.93 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(5-chloro-2-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).