(1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C253H290N24O32S8 — CID 160817474

About (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 160817474) has the molecular formula C253H290N24O32S8 and a molecular weight of 4435.77 g/mol. Its IUPAC name is (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 160817474
• Molecular Formula: C253H290N24O32S8
• Molecular Weight: 4435.77 g/mol
• Exact Mass: 4431.96
• IUPAC Name: (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2COC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2COC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOCC1)CC2.Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)CC2
• InChI: InChI=1S/2C33H39N3O4S.2C32H37N3O4S.3C31H35N3O4S.C30H33N3O4S/c1-21-3-6-30(28(15-21)29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)40-18-24-5-4-23-7-11-35(12-8-27(23)22(24)2)26-9-13-39-14-10-26;1-21-4-3-5-28(29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)30(21)40-18-24-7-6-23-8-12-35(13-9-27(23)22(24)2)26-10-14-39-15-11-26;1-20-3-6-29(27(13-20)28-18-40-31(33-28)35-16-24-14-32(24,19-35)30(36)37)39-17-23-5-4-22-15-34(10-7-26(22)21(23)2)25-8-11-38-12-9-25;1-21-2-5-29(27(14-21)28-19-40-31(33-28)35-17-25-16-32(25,20-35)30(36)37)39-18-22-3-4-23-6-10-34(11-7-24(23)15-22)26-8-12-38-13-9-26;1-19-3-6-28(26(11-19)27-17-39-30(32-27)34-13-23-12-31(23,18-34)29(35)36)38-14-22-5-4-21-7-9-33(24-15-37-16-24)10-8-25(21)20(22)2;1-19-4-3-5-26(27-17-39-30(32-27)34-13-23-12-31(23,18-34)29(35)36)28(19)38-14-22-7-6-21-8-10-33(24-15-37-16-24)11-9-25(21)20(22)2;1-20-2-5-28(26(12-20)27-18-39-30(32-27)34-16-24-14-31(24,19-34)29(35)36)38-17-21-3-4-23-15-33(9-6-22(23)13-21)25-7-10-37-11-8-25;1-19-2-5-27(25(10-19)26-17-38-29(31-26)33-13-23-12-30(23,18-33)28(34)35)37-14-20-3-4-21-6-8-32(24-15-36-16-24)9-7-22(21)11-20/h3-6,15,19,25-26H,7-14,16-18,20H2,1-2H3,(H,37,38);3-7,19,25-26H,8-18,20H2,1-2H3,(H,37,38);3-6,13,18,24-25H,7-12,14-17,19H2,1-2H3,(H,36,37);2-5,14-15,19,25-26H,6-13,16-18,20H2,1H3,(H,36,37);3-6,11,17,23-24H,7-10,12-16,18H2,1-2H3,(H,35,36);3-7,17,23-24H,8-16,18H2,1-2H3,(H,35,36);2-5,12-13,18,24-25H,6-11,14-17,19H2,1H3,(H,35,36);2-5,10-11,17,23-24H,6-9,12-16,18H2,1H3,(H,34,35)/t2*25-,33-;24-,32-;25-,32-;2*23-,31-;24-,31-;23-,30-/m00000000/s1
• InChIKey: SFCABOHMHCRPPH-PQKSXJLBSA-N
• XLogP: 40.62
• TPSA: 601.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 56
• Rotatable Bonds: 56
• Heavy Atoms: 317
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4435.77
LogP ≤ 5	40.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

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

The IUPAC name of (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 160817474) is (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

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

The canonical SMILES for (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C2COC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C2COC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOCC1)CC2.Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)CC2.

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

The InChIKey is SFCABOHMHCRPPH-PQKSXJLBSA-N. The full InChI is InChI=1S/2C33H39N3O4S.2C32H37N3O4S.3C31H35N3O4S.C30H33N3O4S/c1-21-3-6-30(28(15-21)29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)40-18-24-5-4-23-7-11-35(12-8-27(23)22(24)2)26-9-13-39-14-10-26;1-21-4-3-5-28(29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)30(21)40-18-24-7-6-23-8-12-35(13-9-27(23)22(24)2)26-10-14-39-15-11-26;1-20-3-6-29(27(13-20)28-18-40-31(33-28)35-16-24-14-32(24,19-35)30(36)37)39-17-23-5-4-22-15-34(10-7-26(22)21(23)2)25-8-11-38-12-9-25;1-21-2-5-29(27(14-21)28-19-40-31(33-28)35-17-25-16-32(25,20-35)30(36)37)39-18-22-3-4-23-6-10-34(11-7-24(23)15-22)26-8-12-38-13-9-26;1-19-3-6-28(26(11-19)27-17-39-30(32-27)34-13-23-12-31(23,18-34)29(35)36)38-14-22-5-4-21-7-9-33(24-15-37-16-24)10-8-25(21)20(22)2;1-19-4-3-5-26(27-17-39-30(32-27)34-13-23-12-31(23,18-34)29(35)36)28(19)38-14-22-7-6-21-8-10-33(24-15-37-16-24)11-9-25(21)20(22)2;1-20-2-5-28(26(12-20)27-18-39-30(32-27)34-16-24-14-31(24,19-34)29(35)36)38-17-21-3-4-23-15-33(9-6-22(23)13-21)25-7-10-37-11-8-25;1-19-2-5-27(25(10-19)26-17-38-29(31-26)33-13-23-12-30(23,18-33)28(34)35)37-14-20-3-4-21-6-8-32(24-15-36-16-24)9-7-22(21)11-20/h3-6,15,19,25-26H,7-14,16-18,20H2,1-2H3,(H,37,38);3-7,19,25-26H,8-18,20H2,1-2H3,(H,37,38);3-6,13,18,24-25H,7-12,14-17,19H2,1-2H3,(H,36,37);2-5,14-15,19,25-26H,6-13,16-18,20H2,1H3,(H,36,37);3-6,11,17,23-24H,7-10,12-16,18H2,1-2H3,(H,35,36);3-7,17,23-24H,8-16,18H2,1-2H3,(H,35,36);2-5,12-13,18,24-25H,6-11,14-17,19H2,1H3,(H,35,36);2-5,10-11,17,23-24H,6-9,12-16,18H2,1H3,(H,34,35)/t2*25-,33-;24-,32-;25-,32-;2*23-,31-;24-,31-;23-,30-/m00000000/s1.

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

(1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 4435.77 g/mol, XLogP of 40.62, 56 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 160817474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).