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

C38H51N3O3 — CID 135207326

IUPAC2-[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
SMILESCCC(C)(C)OC(C(=O)O)c1c(C)nc(C)c(-c2ccc3c(c2)CCN(Cc2ccccc2C)C3)c1N1CCC(C)(C)CC1
InChIInChI=1S/C38H51N3O3/c1-9-38(7,8)44-35(36(42)43)33-27(4)39-26(3)32(34(33)41-20-17-37(5,6)18-21-41)29-14-15-31-24-40(19-16-28(31)22-29)23-30-13-11-10-12-25(30)2/h10-15,22,35H,9,16-21,23-24H2,1-8H3,(H,42,43)
InChIKeyRSOXZTSGBDBDIB-UHFFFAOYSA-N
MW597.84 g/mol
LogP8.19
Rot. Bonds9

About 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

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 (PubChem CID 135207326) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135207326
Molecular FormulaC38H51N3O3
Molecular Weight597.84 g/mol
Exact Mass597.39
IUPAC Name2-[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
SMILESCCC(C)(C)OC(C(=O)O)c1c(C)nc(C)c(-c2ccc3c(c2)CCN(Cc2ccccc2C)C3)c1N1CCC(C)(C)CC1
InChIInChI=1S/C38H51N3O3/c1-9-38(7,8)44-35(36(42)43)33-27(4)39-26(3)32(34(33)41-20-17-37(5,6)18-21-41)29-14-15-31-24-40(19-16-28(31)22-29)23-30-13-11-10-12-25(30)2/h10-15,22,35H,9,16-21,23-24H2,1-8H3,(H,42,43)
InChIKeyRSOXZTSGBDBDIB-UHFFFAOYSA-N
XLogP8.19
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
(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)-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
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
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-[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
(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-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-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 137432210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)OC(C(=O)O)c1c(C)nc(C)c(-c2ccc3c(c2)CCN(Cc2ccccc2C)C3)c1N1CCC(C)(C)CC1.
What is the InChIKey of 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?
The InChIKey is RSOXZTSGBDBDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-9-38(7,8)44-35(36(42)43)33-27(4)39-26(3)32(34(33)41-20-17-37(5,6)18-21-41)29-14-15-31-24-40(19-16-28(31)22-29)23-30-13-11-10-12-25(30)2/h10-15,22,35H,9,16-21,23-24H2,1-8H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 597.84 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid is sourced from PubChem (CID 135207326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).