methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C22H26N2O4 — CID 146351007

IUPACmethyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOCC1N(c2cccc(-c3cccc(C)c3O)n2)C[C@@H]2C[C@]12C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-28-13-18-22(21(26)27-3)11-15(22)12-24(18)19-10-6-9-17(23-19)16-8-5-7-14(2)20(16)25/h5-10,15,18,25H,4,11-13H2,1-3H3/t15-,18?,22+/m0/s1
InChIKeyYZWZHXRBLQXKSM-WLKWJOASSA-N
MW382.46 g/mol
LogP3.17
Rot. Bonds6

About methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 146351007) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID146351007
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOCC1N(c2cccc(-c3cccc(C)c3O)n2)C[C@@H]2C[C@]12C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-28-13-18-22(21(26)27-3)11-15(22)12-24(18)19-10-6-9-17(23-19)16-8-5-7-14(2)20(16)25/h5-10,15,18,25H,4,11-13H2,1-3H3/t15-,18?,22+/m0/s1
InChIKeyYZWZHXRBLQXKSM-WLKWJOASSA-N
XLogP3.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 146351007) is methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOCC1N(c2cccc(-c3cccc(C)c3O)n2)C[C@@H]2C[C@]12C(=O)OC.
What is the InChIKey of methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is YZWZHXRBLQXKSM-WLKWJOASSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-13-18-22(21(26)27-3)11-15(22)12-24(18)19-10-6-9-17(23-19)16-8-5-7-14(2)20(16)25/h5-10,15,18,25H,4,11-13H2,1-3H3/t15-,18?,22+/m0/s1.
What are the key properties of methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 146351007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).