(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C134H156Cl2F2N12O22S2 — CID 157194182

About (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 157194182) has the molecular formula C134H156Cl2F2N12O22S2 and a molecular weight of 2459.82 g/mol. Its IUPAC name is (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 157194182
• Molecular Formula: C134H156Cl2F2N12O22S2
• Molecular Weight: 2459.82 g/mol
• Exact Mass: 2457.02
• IUPAC Name: (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@H](C(=O)O)[C@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2
• InChI: InChI=1S/C36H42FN3O5.C34H38FN3O5.2C32H38ClN3O6S/c1-23-5-3-6-29(30-7-4-8-32(38-30)40-20-26-19-36(26,35(41)42)31(40)22-43-2)34(23)45-21-25-10-9-24-11-15-39(16-12-28(24)33(25)37)27-13-17-44-18-14-27;1-21-5-3-6-27(28-7-4-8-30(36-28)38-16-24-15-34(24,33(39)40)29(38)20-41-2)32(21)43-17-23-10-9-22-11-13-37(25-18-42-19-25)14-12-26(22)31(23)35;2*1-39-28-15-20(14-21-6-10-35(16-25(21)28)22-8-12-41-13-9-22)18-42-30-23(4-3-5-26(30)33)27-19-43-32(34-27)36-11-7-24(31(37)38)29(17-36)40-2/h3-10,26-27,31H,11-22H2,1-2H3,(H,41,42);3-10,24-25,29H,11-20H2,1-2H3,(H,39,40);2*3-5,14-15,19,22,24,29H,6-13,16-18H2,1-2H3,(H,37,38)/t26-,31+,36+;24-,29+,34+;2*24-,29+/m0010/s1
• InChIKey: AQAWXMLJITXAGL-JAKYLPSKSA-N
• XLogP: 20.81
• TPSA: 355.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2459.82
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 157194182) is (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3CCOCC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3F)CCN(C3COC3)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.COc1cc(COc2c(Cl)cccc2-c2csc(N3CC[C@H](C(=O)O)[C@H](OC)C3)n2)cc2c1CN(C1CCOCC1)CC2.

What is the InChIKey of (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The InChIKey is AQAWXMLJITXAGL-JAKYLPSKSA-N. The full InChI is InChI=1S/C36H42FN3O5.C34H38FN3O5.2C32H38ClN3O6S/c1-23-5-3-6-29(30-7-4-8-32(38-30)40-20-26-19-36(26,35(41)42)31(40)22-43-2)34(23)45-21-25-10-9-24-11-15-39(16-12-28(24)33(25)37)27-13-17-44-18-14-27;1-21-5-3-6-27(28-7-4-8-30(36-28)38-16-24-15-34(24,33(39)40)29(38)20-41-2)32(21)43-17-23-10-9-22-11-13-37(25-18-42-19-25)14-12-26(22)31(23)35;2*1-39-28-15-20(14-21-6-10-35(16-25(21)28)22-8-12-41-13-9-22)18-42-30-23(4-3-5-26(30)33)27-19-43-32(34-27)36-11-7-24(31(37)38)29(17-36)40-2/h3-10,26-27,31H,11-22H2,1-2H3,(H,41,42);3-10,24-25,29H,11-20H2,1-2H3,(H,39,40);2*3-5,14-15,19,22,24,29H,6-13,16-18H2,1-2H3,(H,37,38)/t26-,31+,36+;24-,29+,34+;2*24-,29+/m0010/s1.

What are the key properties of (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

(3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 2459.82 g/mol, XLogP of 20.81, 36 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[3-chloro-2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-3-[6-[2-[[6-fluoro-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 157194182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).