(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C36H43N3O7 — CID 146350872

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C36H43N3O7/c1-22-9-7-10-26(28-11-8-12-31(37-28)39-18-25-17-36(25,33(40)41)30(39)21-43-5)32(22)45-20-23-15-24-13-14-38(34(42)46-35(2,3)4)19-27(24)29(16-23)44-6/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3,(H,40,41)/t25-,30+,36+/m0/s1
InChIKeyRZYUPSIAIXZFCG-IQVNUPNUSA-N
MW629.75 g/mol
LogP5.86
Rot. Bonds9

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146350872) has the molecular formula C36H43N3O7 and a molecular weight of 629.75 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID146350872
Molecular FormulaC36H43N3O7
Molecular Weight629.75 g/mol
Exact Mass629.31
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C36H43N3O7/c1-22-9-7-10-26(28-11-8-12-31(37-28)39-18-25-17-36(25,33(40)41)30(39)21-43-5)32(22)45-20-23-15-24-13-14-38(34(42)46-35(2,3)4)19-27(24)29(16-23)44-6/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3,(H,40,41)/t25-,30+,36+/m0/s1
InChIKeyRZYUPSIAIXZFCG-IQVNUPNUSA-N
XLogP5.86
TPSA110.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146350872) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is RZYUPSIAIXZFCG-IQVNUPNUSA-N. The full InChI is InChI=1S/C36H43N3O7/c1-22-9-7-10-26(28-11-8-12-31(37-28)39-18-25-17-36(25,33(40)41)30(39)21-43-5)32(22)45-20-23-15-24-13-14-38(34(42)46-35(2,3)4)19-27(24)29(16-23)44-6/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3,(H,40,41)/t25-,30+,36+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 629.75 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146350872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).