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

C36H43N3O6 — CID 146351018

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146351018) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 146351018
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)n2)C[C@@H]2C[C@@]21C(=O)O
• InChI: InChI=1S/C36H43N3O6/c1-22-9-7-10-28(29-11-8-12-31(37-29)39-19-26-17-36(26,33(40)41)30(39)21-43-6)32(22)44-20-25-14-13-24-18-38(16-15-27(24)23(25)2)34(42)45-35(3,4)5/h7-14,26,30H,15-21H2,1-6H3,(H,40,41)/t26-,30+,36+/m0/s1
• InChIKey: FROAQZVCPSCKKS-YAZHOLBBSA-N
• XLogP: 6.16
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146351018) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]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-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)n2)C[C@@H]2C[C@@]21C(=O)O.

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

The InChIKey is FROAQZVCPSCKKS-YAZHOLBBSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-22-9-7-10-28(29-11-8-12-31(37-29)39-19-26-17-36(26,33(40)41)30(39)21-43-6)32(22)44-20-25-14-13-24-18-38(16-15-27(24)23(25)2)34(42)45-35(3,4)5/h7-14,26,30H,15-21H2,1-6H3,(H,40,41)/t26-,30+,36+/m0/s1.

What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 613.76 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146351018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).