2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C28H32F3N3O3 — CID 158493070

IUPAC2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1CCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C28H32F3N3O3/c29-28(30,31)23-6-5-20-7-10-33(27(36)26(20)13-23)17-25(35)12-22-16-34(24-8-11-37-18-24)15-21(22)4-3-19-2-1-9-32-14-19/h1-2,5-6,9,13-14,21-22,24H,3-4,7-8,10-12,15-18H2/t21-,22?,24?/m0/s1
InChIKeyHIXZUIDOZNISLY-YNEXMFEJSA-N
MW515.58 g/mol
LogP4.03
Rot. Bonds8

About 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 158493070) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID158493070
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1CCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C28H32F3N3O3/c29-28(30,31)23-6-5-20-7-10-33(27(36)26(20)13-23)17-25(35)12-22-16-34(24-8-11-37-18-24)15-21(22)4-3-19-2-1-9-32-14-19/h1-2,5-6,9,13-14,21-22,24H,3-4,7-8,10-12,15-18H2/t21-,22?,24?/m0/s1
InChIKeyHIXZUIDOZNISLY-YNEXMFEJSA-N
XLogP4.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 158493070) is 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is O=C(CC1CN(C2CCOC2)C[C@@H]1CCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HIXZUIDOZNISLY-YNEXMFEJSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c29-28(30,31)23-6-5-20-7-10-33(27(36)26(20)13-23)17-25(35)12-22-16-34(24-8-11-37-18-24)15-21(22)4-3-19-2-1-9-32-14-19/h1-2,5-6,9,13-14,21-22,24H,3-4,7-8,10-12,15-18H2/t21-,22?,24?/m0/s1.
What are the key properties of 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 515.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[(4R)-1-(oxolan-3-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]propyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 158493070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).