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

C40H55N3O4 — CID 137432278

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccccc1OCC(C)C)C2
InChIInChI=1S/C40H55N3O4/c1-26(2)25-46-33-13-11-10-12-32(33)24-42-19-16-29-22-30(14-15-31(29)23-42)34-27(3)41-28(4)35(37(38(44)45)47-39(5,6)7)36(34)43-20-17-40(8,9)18-21-43/h10-15,22,26,37H,16-21,23-25H2,1-9H3,(H,44,45)
InChIKeyHKNXTIKBXGXUSC-UHFFFAOYSA-N
MW641.90 g/mol
LogP8.53
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 137432278) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID137432278
Molecular FormulaC40H55N3O4
Molecular Weight641.90 g/mol
Exact Mass641.42
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccccc1OCC(C)C)C2
InChIInChI=1S/C40H55N3O4/c1-26(2)25-46-33-13-11-10-12-32(33)24-42-19-16-29-22-30(14-15-31(29)23-42)34-27(3)41-28(4)35(37(38(44)45)47-39(5,6)7)36(34)43-20-17-40(8,9)18-21-43/h10-15,22,26,37H,16-21,23-25H2,1-9H3,(H,44,45)
InChIKeyHKNXTIKBXGXUSC-UHFFFAOYSA-N
XLogP8.53
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573060
2-[5-[2-[(2,3-dimethylphenyl)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 137432284
(2S)-2-[5-[2-[(2,5-dimethylphenyl)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 126573039
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432219
(2S)-2-[5-[2-[(2,3-dichloro-4-methoxyphenyl)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 126573151
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid
CID 135207326
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573135
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)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126582162
(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
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138648515
2-[5-[2-[(2,4-dichloro-6-ethoxyphenyl)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 137432292

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 137432278) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccccc1OCC(C)C)C2.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HKNXTIKBXGXUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-26(2)25-46-33-13-11-10-12-32(33)24-42-19-16-29-22-30(14-15-31(29)23-42)34-27(3)41-28(4)35(37(38(44)45)47-39(5,6)7)36(34)43-20-17-40(8,9)18-21-43/h10-15,22,26,37H,16-21,23-25H2,1-9H3,(H,44,45).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-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-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 641.90 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 137432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).