(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H46N2O4 — CID 118307721

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C35H46N2O4/c1-23-9-11-26(12-10-23)17-22-40-28-15-13-27(14-16-28)29-24(2)36-25(3)30(32(33(38)39)41-34(4,5)6)31(29)37-20-18-35(7,8)19-21-37/h9-16,32H,17-22H2,1-8H3,(H,38,39)/t32-/m0/s1
InChIKeyRBPIZDKFUVIODB-YTTGMZPUSA-N
MW558.76 g/mol
LogP7.86
Rot. Bonds9

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307721) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307721
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C35H46N2O4/c1-23-9-11-26(12-10-23)17-22-40-28-15-13-27(14-16-28)29-24(2)36-25(3)30(32(33(38)39)41-34(4,5)6)31(29)37-20-18-35(7,8)19-21-37/h9-16,32H,17-22H2,1-8H3,(H,38,39)/t32-/m0/s1
InChIKeyRBPIZDKFUVIODB-YTTGMZPUSA-N
XLogP7.86
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307721) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RBPIZDKFUVIODB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-23-9-11-26(12-10-23)17-22-40-28-15-13-27(14-16-28)29-24(2)36-25(3)30(32(33(38)39)41-34(4,5)6)31(29)37-20-18-35(7,8)19-21-37/h9-16,32H,17-22H2,1-8H3,(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 558.76 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).