2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47N7O3 — CID 155190932

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn(-c2ccc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nn2)cn1
InChIInChI=1S/C37H47N7O3/c1-23-20-44(22-38-23)30-12-11-29(40-41-30)43-16-13-26-19-27(9-10-28(26)21-43)31-24(2)39-25(3)32(34(35(45)46)47-36(4,5)6)33(31)42-17-14-37(7,8)15-18-42/h9-12,19-20,22,34H,13-18,21H2,1-8H3,(H,45,46)
InChIKeyOKLCXEBCHYORIK-UHFFFAOYSA-N
MW637.83 g/mol
LogP6.78
Rot. Bonds7

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155190932) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155190932
Molecular FormulaC37H47N7O3
Molecular Weight637.83 g/mol
Exact Mass637.37
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn(-c2ccc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nn2)cn1
InChIInChI=1S/C37H47N7O3/c1-23-20-44(22-38-23)30-12-11-29(40-41-30)43-16-13-26-19-27(9-10-28(26)21-43)31-24(2)39-25(3)32(34(35(45)46)47-36(4,5)6)33(31)42-17-14-37(7,8)15-18-42/h9-12,19-20,22,34H,13-18,21H2,1-8H3,(H,45,46)
InChIKeyOKLCXEBCHYORIK-UHFFFAOYSA-N
XLogP6.78
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[5-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid
CID 135207020
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206465
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(2-piperidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135211948
(2S)-2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135212083
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206752
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-ethoxy-5-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206934
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207330
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574444
2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207134
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206859
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[6-(2-methoxyphenyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000830
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(2-methylphenyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155190932) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn(-c2ccc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nn2)cn1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OKLCXEBCHYORIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-23-20-44(22-38-23)30-12-11-29(40-41-30)43-16-13-26-19-27(9-10-28(26)21-43)31-24(2)39-25(3)32(34(35(45)46)47-36(4,5)6)33(31)42-17-14-37(7,8)15-18-42/h9-12,19-20,22,34H,13-18,21H2,1-8H3,(H,45,46).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 637.83 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155190932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).