methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C32H36FN3O4 — CID 118681580

IUPACmethyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3F)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C32H36FN3O4/c1-19-7-5-8-24(30(19)40-17-21-13-20(2)25-15-34-12-11-23(25)29(21)33)26-9-6-10-28(35-26)36-16-22-14-32(22,31(37)39-4)27(36)18-38-3/h5-10,13,22,27,34H,11-12,14-18H2,1-4H3/t22-,27+,32+/m0/s1
InChIKeyMUQCHJBOUDRYJK-HKQDSUEQSA-N
MW545.66 g/mol
LogP4.74
Rot. Bonds8

About methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681580) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681580
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Namemethyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3F)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C32H36FN3O4/c1-19-7-5-8-24(30(19)40-17-21-13-20(2)25-15-34-12-11-23(25)29(21)33)26-9-6-10-28(35-26)36-16-22-14-32(22,31(37)39-4)27(36)18-38-3/h5-10,13,22,27,34H,11-12,14-18H2,1-4H3/t22-,27+,32+/m0/s1
InChIKeyMUQCHJBOUDRYJK-HKQDSUEQSA-N
XLogP4.74
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681580) is methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3F)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is MUQCHJBOUDRYJK-HKQDSUEQSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-19-7-5-8-24(30(19)40-17-21-13-20(2)25-15-34-12-11-23(25)29(21)33)26-9-6-10-28(35-26)36-16-22-14-32(22,31(37)39-4)27(36)18-38-3/h5-10,13,22,27,34H,11-12,14-18H2,1-4H3/t22-,27+,32+/m0/s1.
What are the key properties of methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-3-[6-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).