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

C36H46FN3O3 — CID 126573170

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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-c1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKeyHJFIGYBNRYDIBF-XIFFEERXSA-N
MW587.78 g/mol
LogP7.63
Rot. Bonds7

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126573170) has the molecular formula C36H46FN3O3 and a molecular weight of 587.78 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126573170
Molecular FormulaC36H46FN3O3
Molecular Weight587.78 g/mol
Exact Mass587.35
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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-c1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKeyHJFIGYBNRYDIBF-XIFFEERXSA-N
XLogP7.63
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126573170) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-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 (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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-c1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HJFIGYBNRYDIBF-XIFFEERXSA-N. The full InChI is InChI=1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluorophenyl)methyl]-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 587.78 g/mol, XLogP of 7.63, 7 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)-5-[2-[(4-fluorophenyl)methyl]-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 126573170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).