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

C37H46N4O4S — CID 135285624

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc2nc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)sc2c1
InChIInChI=1S/C37H46N4O4S/c1-22-30(32(40-17-14-37(6,7)15-18-40)31(23(2)38-22)33(34(42)43)45-36(3,4)5)25-9-10-26-21-41(16-13-24(26)19-25)35-39-28-12-11-27(44-8)20-29(28)46-35/h9-12,19-20,33H,13-18,21H2,1-8H3,(H,42,43)
InChIKeyYVKLBBSNJLNFBQ-UHFFFAOYSA-N
MW642.87 g/mol
LogP8.11
Rot. Bonds7

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135285624) has the molecular formula C37H46N4O4S and a molecular weight of 642.87 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135285624
Molecular FormulaC37H46N4O4S
Molecular Weight642.87 g/mol
Exact Mass642.32
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc2nc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)sc2c1
InChIInChI=1S/C37H46N4O4S/c1-22-30(32(40-17-14-37(6,7)15-18-40)31(23(2)38-22)33(34(42)43)45-36(3,4)5)25-9-10-26-21-41(16-13-24(26)19-25)35-39-28-12-11-27(44-8)20-29(28)46-35/h9-12,19-20,33H,13-18,21H2,1-8H3,(H,42,43)
InChIKeyYVKLBBSNJLNFBQ-UHFFFAOYSA-N
XLogP8.11
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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)-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-(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-[5-[2-([1]benzothiolo[2,3-d]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 126572673
(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
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
(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
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432320
(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
(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-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)methyl]-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 126573149

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135285624) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc2nc(N3CCc4cc(-c5c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)sc2c1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YVKLBBSNJLNFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4S/c1-22-30(32(40-17-14-37(6,7)15-18-40)31(23(2)38-22)33(34(42)43)45-36(3,4)5)25-9-10-26-21-41(16-13-24(26)19-25)35-39-28-12-11-27(44-8)20-29(28)46-35/h9-12,19-20,33H,13-18,21H2,1-8H3,(H,42,43).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 642.87 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135285624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).