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

C35H43Cl2N3O3 — CID 135207188

IUPAC(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3cnc(Cl)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C35H43Cl2N3O3/c1-22-8-7-9-28(36)27(22)21-39-15-12-23-18-24(10-11-25(23)20-39)26-19-38-32(37)29(31(33(41)42)43-34(2,3)4)30(26)40-16-13-35(5,6)14-17-40/h7-11,18-19,31H,12-17,20-21H2,1-6H3,(H,41,42)/t31-/m0/s1
InChIKeyDXAQTSBHFIKXNF-HKBQPEDESA-N
MW624.65 g/mol
LogP8.49
Rot. Bonds7

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

(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207188) has the molecular formula C35H43Cl2N3O3 and a molecular weight of 624.65 g/mol. Its IUPAC name is (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135207188
Molecular FormulaC35H43Cl2N3O3
Molecular Weight624.65 g/mol
Exact Mass623.27
IUPAC Name(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3cnc(Cl)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C35H43Cl2N3O3/c1-22-8-7-9-28(36)27(22)21-39-15-12-23-18-24(10-11-25(23)20-39)26-19-38-32(37)29(31(33(41)42)43-34(2,3)4)30(26)40-16-13-35(5,6)14-17-40/h7-11,18-19,31H,12-17,20-21H2,1-6H3,(H,41,42)/t31-/m0/s1
InChIKeyDXAQTSBHFIKXNF-HKBQPEDESA-N
XLogP8.49
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-hydroxyacetic acid
CID 137444648
(2S)-2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752290
2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752291
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752321
(2S)-2-[6-(azetidin-1-ylmethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572043
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573135
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,3-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432216
propan-2-yl (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135207163
propan-2-yl (2S)-2-[6-(bromomethyl)-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126572087
2-[5-[2-[(2,3-dimethylphenyl)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 137432284
2-[5-[2-[(2,4-dichloro-6-ethoxyphenyl)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 137432292
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(fluoromethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207188) is (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(Cl)c1CN1CCc2cc(-c3cnc(Cl)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.
What is the InChIKey of (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DXAQTSBHFIKXNF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H43Cl2N3O3/c1-22-8-7-9-28(36)27(22)21-39-15-12-23-18-24(10-11-25(23)20-39)26-19-38-32(37)29(31(33(41)42)43-34(2,3)4)30(26)40-16-13-35(5,6)14-17-40/h7-11,18-19,31H,12-17,20-21H2,1-6H3,(H,41,42)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 624.65 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).