2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid

C33H33F3N2O6 — CID 153053832

IUPAC2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid
SMILESCNCc1cc(CC(=O)OC[C@H](C)c2ccc(C(Cc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F
InChIInChI=1S/C33H33F3N2O6/c1-19-12-24(28(32(41)42)15-22-4-6-23-10-11-38-31(40)27(23)14-22)7-8-26(19)20(2)18-43-30(39)16-21-5-9-29(44-33(34,35)36)25(13-21)17-37-3/h4-14,20,28,37H,15-18H2,1-3H3,(H,38,40)(H,41,42)/t20-,28?/m0/s1
InChIKeyVIBXZRKLLZZZTP-CQHAJPFMSA-N
MW610.63 g/mol
LogP5.75
Rot. Bonds12

About 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid

2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid (PubChem CID 153053832) has the molecular formula C33H33F3N2O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid
PubChem CID153053832
Molecular FormulaC33H33F3N2O6
Molecular Weight610.63 g/mol
Exact Mass610.23
IUPAC Name2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid
SMILESCNCc1cc(CC(=O)OC[C@H](C)c2ccc(C(Cc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F
InChIInChI=1S/C33H33F3N2O6/c1-19-12-24(28(32(41)42)15-22-4-6-23-10-11-38-31(40)27(23)14-22)7-8-26(19)20(2)18-43-30(39)16-21-5-9-29(44-33(34,35)36)25(13-21)17-37-3/h4-14,20,28,37H,15-18H2,1-3H3,(H,38,40)(H,41,42)/t20-,28?/m0/s1
InChIKeyVIBXZRKLLZZZTP-CQHAJPFMSA-N
XLogP5.75
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid?
The IUPAC name of 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid (CID 153053832) is 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid.
What is the SMILES notation for 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid?
The canonical SMILES for 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid is CNCc1cc(CC(=O)OC[C@H](C)c2ccc(C(Cc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2C)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid?
The InChIKey is VIBXZRKLLZZZTP-CQHAJPFMSA-N. The full InChI is InChI=1S/C33H33F3N2O6/c1-19-12-24(28(32(41)42)15-22-4-6-23-10-11-38-31(40)27(23)14-22)7-8-26(19)20(2)18-43-30(39)16-21-5-9-29(44-33(34,35)36)25(13-21)17-37-3/h4-14,20,28,37H,15-18H2,1-3H3,(H,38,40)(H,41,42)/t20-,28?/m0/s1.
What are the key properties of 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid?
2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid has a molecular weight of 610.63 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(2R)-1-[2-[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]acetyl]oxypropan-2-yl]phenyl]-3-(1-oxo-2H-isoquinolin-7-yl)propanoic acid is sourced from PubChem (CID 153053832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).