(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C27H27F3N2O7 — CID 70295875

IUPAC(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C27H27F3N2O7/c1-26(2,3)39-25(35)32-14-19(13-22(32)24(33)34)37-23-20-10-9-18(36-4)11-16(20)12-21(31-23)15-5-7-17(8-6-15)38-27(28,29)30/h5-12,19,22H,13-14H2,1-4H3,(H,33,34)/t19-,22+/m1/s1
InChIKeyOGHUWNDUAIFJHS-KNQAVFIVSA-N
MW548.51 g/mol
LogP5.65
Rot. Bonds6

About (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70295875) has the molecular formula C27H27F3N2O7 and a molecular weight of 548.51 g/mol. Its IUPAC name is (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70295875
Molecular FormulaC27H27F3N2O7
Molecular Weight548.51 g/mol
Exact Mass548.18
IUPAC Name(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C27H27F3N2O7/c1-26(2,3)39-25(35)32-14-19(13-22(32)24(33)34)37-23-20-10-9-18(36-4)11-16(20)12-21(31-23)15-5-7-17(8-6-15)38-27(28,29)30/h5-12,19,22H,13-14H2,1-4H3,(H,33,34)/t19-,22+/m1/s1
InChIKeyOGHUWNDUAIFJHS-KNQAVFIVSA-N
XLogP5.65
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 70295875) is (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OGHUWNDUAIFJHS-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H27F3N2O7/c1-26(2,3)39-25(35)32-14-19(13-22(32)24(33)34)37-23-20-10-9-18(36-4)11-16(20)12-21(31-23)15-5-7-17(8-6-15)38-27(28,29)30/h5-12,19,22H,13-14H2,1-4H3,(H,33,34)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 548.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).