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

C37H48ClN3O3 — CID 137432216

IUPAC2-[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
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCCC(C)(C)C3)ccc2C1
InChIInChI=1S/C37H48ClN3O3/c1-23-11-9-12-30(38)29(23)21-40-18-15-26-19-27(13-14-28(26)20-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-17-10-16-37(7,8)22-41/h9,11-14,19,34H,10,15-18,20-22H2,1-8H3,(H,42,43)
InChIKeyOFTAUBJWAJRCKI-UHFFFAOYSA-N
MW618.26 g/mol
LogP8.45
Rot. Bonds7

About 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

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 (PubChem CID 137432216) has the molecular formula C37H48ClN3O3 and a molecular weight of 618.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137432216
Molecular FormulaC37H48ClN3O3
Molecular Weight618.26 g/mol
Exact Mass617.34
IUPAC Name2-[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
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCCC(C)(C)C3)ccc2C1
InChIInChI=1S/C37H48ClN3O3/c1-23-11-9-12-30(38)29(23)21-40-18-15-26-19-27(13-14-28(26)20-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-17-10-16-37(7,8)22-41/h9,11-14,19,34H,10,15-18,20-22H2,1-8H3,(H,42,43)
InChIKeyOFTAUBJWAJRCKI-UHFFFAOYSA-N
XLogP8.45
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.26
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 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]acetate
CID 126573157
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-[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
(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-[(2,3-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
(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
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
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138648515
(2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 126573149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCCC(C)(C)C3)ccc2C1.
What is the InChIKey of 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?
The InChIKey is OFTAUBJWAJRCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN3O3/c1-23-11-9-12-30(38)29(23)21-40-18-15-26-19-27(13-14-28(26)20-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-17-10-16-37(7,8)22-41/h9,11-14,19,34H,10,15-18,20-22H2,1-8H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 618.26 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137432216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).