2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid

C34H37FN4O3 — CID 123973259

IUPAC2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(C)(F)CC1)C2
InChIInChI=1S/C34H37FN4O3/c1-22-6-4-7-27(28-8-5-9-29(37-28)32-36-19-30(33(40)41)38(32)3)31(22)42-21-23-10-11-25-20-39(17-14-24(25)18-23)26-12-15-34(2,35)16-13-26/h4-11,18-19,26H,12-17,20-21H2,1-3H3,(H,40,41)
InChIKeyMLPMITLWMTZAJT-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.76
Rot. Bonds7

About 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid

2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 123973259) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
PubChem CID123973259
Molecular FormulaC34H37FN4O3
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(C)(F)CC1)C2
InChIInChI=1S/C34H37FN4O3/c1-22-6-4-7-27(28-8-5-9-29(37-28)32-36-19-30(33(40)41)38(32)3)31(22)42-21-23-10-11-25-20-39(17-14-24(25)18-23)26-12-15-34(2,35)16-13-26/h4-11,18-19,26H,12-17,20-21H2,1-3H3,(H,40,41)
InChIKeyMLPMITLWMTZAJT-UHFFFAOYSA-N
XLogP6.76
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid with MolForge

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Related Compounds

Laniquidar
CID 6450806
methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate
CID 24998179
(111C)methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
CID 45485695
2-[2-[[(1-Aminoisoquinolin-6-yl)amino]-[5-ethyl-2-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-phenylimidazol-1-yl]acetic acid
CID 57803641
2-[2-[[(1-Aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]propanoic acid
CID 57803835
2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 66546272
3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]imidazole-4-carboxylic acid
CID 66546645
2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyridin-2-yl]-3-methylimidazole-4-carboxylic acid
CID 66547175
1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548379
1-[6-[5-methyl-2-[[2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68350007
Ethyl 2-[6-(5-methyl-2-phenylmethoxyphenyl)pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylate
CID 68350037
{(2S)-1-{[1-(3-Ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazol-4-yl]carbonyl}-4-[4-(hydroxymethyl)-2-naphthyl]piperazin-2-yl}methyl acetate
CID 68442958

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (CID 123973259) is 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(C)(F)CC1)C2.
What is the InChIKey of 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is MLPMITLWMTZAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3/c1-22-6-4-7-27(28-8-5-9-29(37-28)32-36-19-30(33(40)41)38(32)3)31(22)42-21-23-10-11-25-20-39(17-14-24(25)18-23)26-12-15-34(2,35)16-13-26/h4-11,18-19,26H,12-17,20-21H2,1-3H3,(H,40,41).
What are the key properties of 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 568.69 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[2-(4-fluoro-4-methylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 123973259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).