methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

C20H25N3O4 — CID 172655762

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C20H25N3O4/c1-26-20(25)14-3-2-4-17(5-14)27-19-7-16-12-23(10-13-8-21-22-9-13)11-15(16)6-18(19)24/h2-5,8-9,15-16,18-19,24H,6-7,10-12H2,1H3,(H,21,22)/t15-,16+,18+,19+/m0/s1
InChIKeyIRSVVSYUHBGLFX-QFHJOOASSA-N
MW371.44 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172655762) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172655762
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C20H25N3O4/c1-26-20(25)14-3-2-4-17(5-14)27-19-7-16-12-23(10-13-8-21-22-9-13)11-15(16)6-18(19)24/h2-5,8-9,15-16,18-19,24H,6-7,10-12H2,1H3,(H,21,22)/t15-,16+,18+,19+/m0/s1
InChIKeyIRSVVSYUHBGLFX-QFHJOOASSA-N
XLogP1.85
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(2-methoxypyrimidin-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658248
methyl 3-[[(3aS,5R,6R,7aR)-2-[(5-ethyl-2-pyridinyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175640452
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665785
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662510
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172673431
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172671348
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668543
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-piperidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172666525
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride
CID 172911278
methyl 3-[[(3aS,5R,6R,7aR)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172663765
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662991
methyl 3-[[(3aS,5R,6R,7aR)-2-[6-(dimethylcarbamoyl)-2-pyridinyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172660542

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172655762) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3C[C@H]2O)c1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is IRSVVSYUHBGLFX-QFHJOOASSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-20(25)14-3-2-4-17(5-14)27-19-7-16-12-23(10-13-8-21-22-9-13)11-15(16)6-18(19)24/h2-5,8-9,15-16,18-19,24H,6-7,10-12H2,1H3,(H,21,22)/t15-,16+,18+,19+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 371.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172655762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).