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

C₃₅H₄₂N₄O₅ — CID 118681757

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

(1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118681757) has the molecular formula C₃₅H₄₂N₄O₅ and a molecular weight of 598.74 g/mol. Its IUPAC name is (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 118681757
• Molecular Formula: C₃₅H₄₂N₄O₅
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: COC[C@H]1N(c2nccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC2C[C@@]21C(=O)O
• InChI: InChI=1S/C35H42N4O5/c1-22-5-4-6-28(30-7-11-36-34(37-30)39-18-26-17-35(26,33(40)41)31(39)21-42-3)32(22)44-20-24-15-23(2)29-19-38(12-8-25(29)16-24)27-9-13-43-14-10-27/h4-7,11,15-16,26-27,31H,8-10,12-14,17-21H2,1-3H3,(H,40,41)/t26?,31-,35-/m1/s1
• InChIKey: TVONWJAZZJHWCT-JUOQHKFOSA-N
• XLogP: 4.80
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118681757) is (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

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

The canonical SMILES for (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2nccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC2C[C@@]21C(=O)O.

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

The InChIKey is TVONWJAZZJHWCT-JUOQHKFOSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-22-5-4-6-28(30-7-11-36-34(37-30)39-18-26-17-35(26,33(40)41)31(39)21-42-3)32(22)44-20-24-15-23(2)29-19-38(12-8-25(29)16-24)27-9-13-43-14-10-27/h4-7,11,15-16,26-27,31H,8-10,12-14,17-21H2,1-3H3,(H,40,41)/t26?,31-,35-/m1/s1.

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

(1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 598.74 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118681757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118681757 — identifiers, structure, computed properties (public domain)

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