3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C25H27F3N4O — CID 147136795

IUPAC3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(CC(F)(F)F)C2)C(=O)C4)cc(C)n1
InChIInChI=1S/C25H27F3N4O/c1-15-6-18(7-16(2)30-15)24-22-9-20-12-32(23(33)10-17(20)8-19(22)11-29-24)21-4-3-5-31(13-21)14-25(26,27)28/h6-9,21H,3-5,10-14H2,1-2H3/t21-/m1/s1
InChIKeyBRHYGGLMYZPBKX-OAQYLSRUSA-N
MW456.51 g/mol
LogP3.96
Rot. Bonds3

About 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147136795) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID147136795
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(CC(F)(F)F)C2)C(=O)C4)cc(C)n1
InChIInChI=1S/C25H27F3N4O/c1-15-6-18(7-16(2)30-15)24-22-9-20-12-32(23(33)10-17(20)8-19(22)11-29-24)21-4-3-5-31(13-21)14-25(26,27)28/h6-9,21H,3-5,10-14H2,1-2H3/t21-/m1/s1
InChIKeyBRHYGGLMYZPBKX-OAQYLSRUSA-N
XLogP3.96
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147136795) is 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(CC(F)(F)F)C2)C(=O)C4)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is BRHYGGLMYZPBKX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-15-6-18(7-16(2)30-15)24-22-9-20-12-32(23(33)10-17(20)8-19(22)11-29-24)21-4-3-5-31(13-21)14-25(26,27)28/h6-9,21H,3-5,10-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 456.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 147136795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).