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

C25H26N2O4 — CID 172656625

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(c4ccc5ccccc5n4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)17-6-4-7-20(11-17)31-23-13-19-15-27(14-18(19)12-22(23)28)24-10-9-16-5-2-3-8-21(16)26-24/h2-11,18-19,22-23,28H,12-15H2,1H3/t18-,19+,22+,23+/m0/s1
InChIKeyZPCRAYXBTWTYMK-TWRVUUBYSA-N
MW418.49 g/mol
LogP3.68
Rot. Bonds4

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

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172656625) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-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-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172656625
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(c4ccc5ccccc5n4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)17-6-4-7-20(11-17)31-23-13-19-15-27(14-18(19)12-22(23)28)24-10-9-16-5-2-3-8-21(16)26-24/h2-11,18-19,22-23,28H,12-15H2,1H3/t18-,19+,22+,23+/m0/s1
InChIKeyZPCRAYXBTWTYMK-TWRVUUBYSA-N
XLogP3.68
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-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)-2-[6-(dimethylcarbamoyl)-2-pyridinyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172660542
methyl 3-[[(3aS,5R,6R,7aR)-2-(4-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172661931
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-[(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-(4-methoxybutanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662991
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-[2-(2-methoxyphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667617
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-[(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)-6-hydroxy-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172655762
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668134
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(3-hydroxy-4-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665694

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-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-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172656625) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-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-quinolin-2-yl-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-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(c4ccc5ccccc5n4)C[C@@H]3C[C@H]2O)c1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is ZPCRAYXBTWTYMK-TWRVUUBYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-25(29)17-6-4-7-20(11-17)31-23-13-19-15-27(14-18(19)12-22(23)28)24-10-9-16-5-2-3-8-21(16)26-24/h2-11,18-19,22-23,28H,12-15H2,1H3/t18-,19+,22+,23+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 418.49 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 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-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172656625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).