(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

C37H47Cl2N3O4 — CID 126573151

IUPAC(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
SMILESCOc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(Cl)c1Cl
InChIInChI=1S/C37H47Cl2N3O4/c1-22-29(25-9-10-26-20-41(16-13-24(26)19-25)21-27-11-12-28(45-8)32(39)31(27)38)33(42-17-14-37(6,7)15-18-42)30(23(2)40-22)34(35(43)44)46-36(3,4)5/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1
InChIKeyATTNCUWCDJYGRL-UMSFTDKQSA-N
MW668.71 g/mol
LogP8.81
Rot. Bonds8

About (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

(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 (PubChem CID 126573151) has the molecular formula C37H47Cl2N3O4 and a molecular weight of 668.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126573151
Molecular FormulaC37H47Cl2N3O4
Molecular Weight668.71 g/mol
Exact Mass667.29
IUPAC Name(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
SMILESCOc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(Cl)c1Cl
InChIInChI=1S/C37H47Cl2N3O4/c1-22-29(25-9-10-26-20-41(16-13-24(26)19-25)21-27-11-12-28(45-8)32(39)31(27)38)33(42-17-14-37(6,7)15-18-42)30(23(2)40-22)34(35(43)44)46-36(3,4)5/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1
InChIKeyATTNCUWCDJYGRL-UMSFTDKQSA-N
XLogP8.81
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(Cl)c1Cl.
What is the InChIKey of (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?
The InChIKey is ATTNCUWCDJYGRL-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H47Cl2N3O4/c1-22-29(25-9-10-26-20-41(16-13-24(26)19-25)21-27-11-12-28(45-8)32(39)31(27)38)33(42-17-14-37(6,7)15-18-42)30(23(2)40-22)34(35(43)44)46-36(3,4)5/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.71 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126573151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).