(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

C40H53ClN4O3 — CID 126572043

IUPAC(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
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(CN4CCC4)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C40H53ClN4O3/c1-26-10-8-11-32(41)31(26)24-44-19-14-28-22-29(12-13-30(28)23-44)35-33(25-43-17-9-18-43)42-27(2)34(37(38(46)47)48-39(3,4)5)36(35)45-20-15-40(6,7)16-21-45/h8,10-13,22,37H,9,14-21,23-25H2,1-7H3,(H,46,47)/t37-/m0/s1
InChIKeyCDMZNLNLGHQLHQ-QNGWXLTQSA-N
MW673.34 g/mol
LogP8.35
Rot. Bonds9

About (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

(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 (PubChem CID 126572043) has the molecular formula C40H53ClN4O3 and a molecular weight of 673.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126572043
Molecular FormulaC40H53ClN4O3
Molecular Weight673.34 g/mol
Exact Mass672.38
IUPAC Name(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
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(CN4CCC4)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C40H53ClN4O3/c1-26-10-8-11-32(41)31(26)24-44-19-14-28-22-29(12-13-30(28)23-44)35-33(25-43-17-9-18-43)42-27(2)34(37(38(46)47)48-39(3,4)5)36(35)45-20-15-40(6,7)16-21-45/h8,10-13,22,37H,9,14-21,23-25H2,1-7H3,(H,46,47)/t37-/m0/s1
InChIKeyCDMZNLNLGHQLHQ-QNGWXLTQSA-N
XLogP8.35
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.34
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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-(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-(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-[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)-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
(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
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
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
(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
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-[(2,4-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CN4CCC4)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.
What is the InChIKey of (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?
The InChIKey is CDMZNLNLGHQLHQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H53ClN4O3/c1-26-10-8-11-32(41)31(26)24-44-19-14-28-22-29(12-13-30(28)23-44)35-33(25-43-17-9-18-43)42-27(2)34(37(38(46)47)48-39(3,4)5)36(35)45-20-15-40(6,7)16-21-45/h8,10-13,22,37H,9,14-21,23-25H2,1-7H3,(H,46,47)/t37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 673.34 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126572043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).