methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate

C21H25N3O5 — CID 172670668

IUPACmethyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccccc4OC)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C21H25N3O5/c1-27-17-5-3-4-6-18(17)29-19-8-14-12-24(11-13(14)7-16(19)25)20-10-22-15(9-23-20)21(26)28-2/h3-6,9-10,13-14,16,19,25H,7-8,11-12H2,1-2H3/t13-,14+,16+,19+/m0/s1
InChIKeyKRANLRWKBJEVOH-XWESNNAXSA-N
MW399.45 g/mol
LogP1.93
Rot. Bonds5

About methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate

methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate (PubChem CID 172670668) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
PubChem CID172670668
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namemethyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccccc4OC)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C21H25N3O5/c1-27-17-5-3-4-6-18(17)29-19-8-14-12-24(11-13(14)7-16(19)25)20-10-22-15(9-23-20)21(26)28-2/h3-6,9-10,13-14,16,19,25H,7-8,11-12H2,1-2H3/t13-,14+,16+,19+/m0/s1
InChIKeyKRANLRWKBJEVOH-XWESNNAXSA-N
XLogP1.93
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641623
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
CID 172666411
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785
methyl 4-[[(3aS,5R,6R,7aR)-2-(5-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658813
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 172658598
(3aR,5R,6R,7aS)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671084
methyl 2-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,6-naphthyridin-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172660883
(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503241
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 175642667
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone
CID 172657396

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate (CID 172670668) is methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2C[C@H]3C[C@@H](Oc4ccccc4OC)[C@H](O)C[C@H]3C2)cn1.
What is the InChIKey of methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
The InChIKey is KRANLRWKBJEVOH-XWESNNAXSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-5-3-4-6-18(17)29-19-8-14-12-24(11-13(14)7-16(19)25)20-10-22-15(9-23-20)21(26)28-2/h3-6,9-10,13-14,16,19,25H,7-8,11-12H2,1-2H3/t13-,14+,16+,19+/m0/s1.
What are the key properties of methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate?
methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 172670668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).