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

C32H34F3N3O4 — CID 118681648

IUPACmethyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1
InChIKeyXHKUIYSROOQSMC-ZNOAHEKZSA-N
MW581.64 g/mol
LogP5.31
Rot. Bonds8

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

methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681648) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681648
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Namemethyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1
InChIKeyXHKUIYSROOQSMC-ZNOAHEKZSA-N
XLogP5.31
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-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)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681648) is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XHKUIYSROOQSMC-ZNOAHEKZSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1.
What are the key properties of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 581.64 g/mol, XLogP of 5.31, 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)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).