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

C33H42N2O4 — CID 118307814

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H42N2O4/c1-22-27(25-13-15-26(16-14-25)38-21-24-11-9-8-10-12-24)29(35-19-17-33(6,7)18-20-35)28(23(2)34-22)30(31(36)37)39-32(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,36,37)/t30-/m0/s1
InChIKeyPKOAKFAMNVLIGJ-PMERELPUSA-N
MW530.71 g/mol
LogP7.51
Rot. Bonds8

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307814) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307814
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H42N2O4/c1-22-27(25-13-15-26(16-14-25)38-21-24-11-9-8-10-12-24)29(35-19-17-33(6,7)18-20-35)28(23(2)34-22)30(31(36)37)39-32(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,36,37)/t30-/m0/s1
InChIKeyPKOAKFAMNVLIGJ-PMERELPUSA-N
XLogP7.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307814) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PKOAKFAMNVLIGJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-22-27(25-13-15-26(16-14-25)38-21-24-11-9-8-10-12-24)29(35-19-17-33(6,7)18-20-35)28(23(2)34-22)30(31(36)37)39-32(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 530.71 g/mol, XLogP of 7.51, 8 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-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).