(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C108H126F3N9O15 — CID 158818502

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 158818502) has the molecular formula C108H126F3N9O15 and a molecular weight of 1847.24 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 158818502
• Molecular Formula: C108H126F3N9O15
• Molecular Weight: 1847.24 g/mol
• Exact Mass: 1845.93
• IUPAC Name: (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: COC[C@H]1N(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O
• InChI: InChI=1S/C36H40F3N3O5.2C36H43N3O5/c1-22-15-23(16-24-9-12-41(19-28(22)24)26-10-13-46-14-11-26)20-47-33-27(5-3-6-29(33)36(37,38)39)30-7-4-8-32(40-30)42-18-25-17-35(25,34(43)44)31(42)21-45-2;1-23-7-10-32(44-21-26-9-8-25-19-38(14-11-29(25)24(26)2)28-12-15-43-16-13-28)30(17-23)31-5-4-6-34(37-31)39-20-27-18-36(27,35(40)41)33(39)22-42-3;1-23-7-8-32(44-21-25-16-24(2)30-20-38(12-9-26(30)17-25)28-10-13-43-14-11-28)29(15-23)31-5-4-6-34(37-31)39-19-27-18-36(27,35(40)41)33(39)22-42-3/h3-8,15-16,25-26,31H,9-14,17-21H2,1-2H3,(H,43,44);4-10,17,27-28,33H,11-16,18-22H2,1-3H3,(H,40,41);4-8,15-17,27-28,33H,9-14,18-22H2,1-3H3,(H,40,41)/t25-,31+,35+;2*27-,33+,36+/m000/s1
• InChIKey: IVONEXBFGKXIGN-RHVHTLMYSA-N
• XLogP: 16.93
• TPSA: 253.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.24
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 158818502) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.

What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The InChIKey is IVONEXBFGKXIGN-RHVHTLMYSA-N. The full InChI is InChI=1S/C36H40F3N3O5.2C36H43N3O5/c1-22-15-23(16-24-9-12-41(19-28(22)24)26-10-13-46-14-11-26)20-47-33-27(5-3-6-29(33)36(37,38)39)30-7-4-8-32(40-30)42-18-25-17-35(25,34(43)44)31(42)21-45-2;1-23-7-10-32(44-21-26-9-8-25-19-38(14-11-29(25)24(26)2)28-12-15-43-16-13-28)30(17-23)31-5-4-6-34(37-31)39-20-27-18-36(27,35(40)41)33(39)22-42-3;1-23-7-8-32(44-21-25-16-24(2)30-20-38(12-9-26(30)17-25)28-10-13-43-14-11-28)29(15-23)31-5-4-6-34(37-31)39-19-27-18-36(27,35(40)41)33(39)22-42-3/h3-8,15-16,25-26,31H,9-14,17-21H2,1-2H3,(H,43,44);4-10,17,27-28,33H,11-16,18-22H2,1-3H3,(H,40,41);4-8,15-17,27-28,33H,9-14,18-22H2,1-3H3,(H,40,41)/t25-,31+,35+;2*27-,33+,36+/m000/s1.

What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 1847.24 g/mol, XLogP of 16.93, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[5-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 158818502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).