(2S)-2-[5-[2-[(2,4-difluorophenyl)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

C36H45F2N3O3 — CID 126573122

IUPAC(2S)-2-[5-[2-[(2,4-difluorophenyl)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
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C36H45F2N3O3/c1-22-30(25-8-9-26-20-40(15-12-24(26)18-25)21-27-10-11-28(37)19-29(27)38)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1
InChIKeyHEOORKQSQNLBCQ-XIFFEERXSA-N
MW605.77 g/mol
LogP7.77
Rot. Bonds7

About (2S)-2-[5-[2-[(2,4-difluorophenyl)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

(2S)-2-[5-[2-[(2,4-difluorophenyl)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 (PubChem CID 126573122) has the molecular formula C36H45F2N3O3 and a molecular weight of 605.77 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2,4-difluorophenyl)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.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2,4-difluorophenyl)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
PubChem CID126573122
Molecular FormulaC36H45F2N3O3
Molecular Weight605.77 g/mol
Exact Mass605.34
IUPAC Name(2S)-2-[5-[2-[(2,4-difluorophenyl)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
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C36H45F2N3O3/c1-22-30(25-8-9-26-20-40(15-12-24(26)18-25)21-27-10-11-28(37)19-29(27)38)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1
InChIKeyHEOORKQSQNLBCQ-XIFFEERXSA-N
XLogP7.77
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-[2-[(2,4-difluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2,4-difluorophenyl)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?
The IUPAC name of (2S)-2-[5-[2-[(2,4-difluorophenyl)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 126573122) is (2S)-2-[5-[2-[(2,4-difluorophenyl)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.
What is the SMILES notation for (2S)-2-[5-[2-[(2,4-difluorophenyl)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?
The canonical SMILES for (2S)-2-[5-[2-[(2,4-difluorophenyl)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 is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)cc1F)C2.
What is the InChIKey of (2S)-2-[5-[2-[(2,4-difluorophenyl)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?
The InChIKey is HEOORKQSQNLBCQ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H45F2N3O3/c1-22-30(25-8-9-26-20-40(15-12-24(26)18-25)21-27-10-11-28(37)19-29(27)38)32(41-16-13-36(6,7)14-17-41)31(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,42,43)/t33-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2,4-difluorophenyl)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?
(2S)-2-[5-[2-[(2,4-difluorophenyl)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 has a molecular weight of 605.77 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2,4-difluorophenyl)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 is sourced from PubChem (CID 126573122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).