About (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
(1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 162059224) has the molecular formula C135H160N12O18
and a molecular weight of 2238.83 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 162059224) is (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)CC[C@H]1C(=O)O.CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)n2)CC[C@@H]1C(=O)O.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C1CCC1)C2.
What is the InChIKey of (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YZPHOKGCWAFCIU-LYWITKQPSA-N. The full InChI is InChI=1S/3C34H41N3O5.C33H37N3O3/c1-22-6-4-7-28(30-8-5-9-32(35-30)37-15-12-29(34(38)39)31(18-37)40-3)33(22)42-19-24-16-23(2)27-11-14-36(26-20-41-21-26)13-10-25(27)17-24;2*1-22-6-4-7-28(30-8-5-9-32(35-30)37-17-14-29(34(38)39)31(18-37)40-3)33(22)42-19-25-11-10-24-12-15-36(26-20-41-21-26)16-13-27(24)23(25)2;1-22-24(13-12-23-19-35(16-14-27(22)23)26-6-4-7-26)21-39-30-10-3-2-8-28(30)29-9-5-11-31(34-29)36-17-15-33(32(37)38)18-25(33)20-36/h4-9,16-17,26,29,31H,10-15,18-21H2,1-3H3,(H,38,39);2*4-11,26,29,31H,12-21H2,1-3H3,(H,38,39);2-3,5,8-13,25-26H,4,6-7,14-21H2,1H3,(H,37,38)/t29-,31+;2*29-,31-;25-,33+/m0100/s1.
What are the key properties of (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
(1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 2238.83 g/mol, XLogP of 19.86, 31 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162059224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).