3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

C32H31F3N4O4 — CID 66546645

IUPAC3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C32H31F3N4O4/c1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23/h2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41)
InChIKeySUHIVQYBOXOZNK-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.98
Rot. Bonds7

About 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 66546645) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
PubChem CID66546645
Molecular FormulaC32H31F3N4O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Name3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C32H31F3N4O4/c1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23/h2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41)
InChIKeySUHIVQYBOXOZNK-UHFFFAOYSA-N
XLogP5.98
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 66546645) is 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The InChIKey is SUHIVQYBOXOZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23/h2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41).
What are the key properties of 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 66546645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).