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

C33H39N3O4 — CID 118681629

IUPACmethyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C33H39N3O4/c1-20-8-6-9-26(31(20)40-18-23-14-21(2)27-16-34-13-12-25(27)22(23)3)28-10-7-11-30(35-28)36-17-24-15-33(24,32(37)39-5)29(36)19-38-4/h6-11,14,24,29,34H,12-13,15-19H2,1-5H3/t24-,29+,33+/m0/s1
InChIKeyXEBPJXYVFFQHLY-PICNGLBESA-N
MW541.69 g/mol
LogP4.91
Rot. Bonds8

About methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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-[(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681629) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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-[(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681629
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Namemethyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C33H39N3O4/c1-20-8-6-9-26(31(20)40-18-23-14-21(2)27-16-34-13-12-25(27)22(23)3)28-10-7-11-30(35-28)36-17-24-15-33(24,32(37)39-5)29(36)19-38-4/h6-11,14,24,29,34H,12-13,15-19H2,1-5H3/t24-,29+,33+/m0/s1
InChIKeyXEBPJXYVFFQHLY-PICNGLBESA-N
XLogP4.91
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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-[(5,8-dimethyl-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-[(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681629) is methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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-[(5,8-dimethyl-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-[(5,8-dimethyl-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(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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 XEBPJXYVFFQHLY-PICNGLBESA-N. The full InChI is InChI=1S/C33H39N3O4/c1-20-8-6-9-26(31(20)40-18-23-14-21(2)27-16-34-13-12-25(27)22(23)3)28-10-7-11-30(35-28)36-17-24-15-33(24,32(37)39-5)29(36)19-38-4/h6-11,14,24,29,34H,12-13,15-19H2,1-5H3/t24-,29+,33+/m0/s1.
What are the key properties of methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-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-[(5,8-dimethyl-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 541.69 g/mol, XLogP of 4.91, 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-[(5,8-dimethyl-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 118681629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).