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

C24H30N2O4 — CID 175640452

IUPACmethyl 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
SMILESCCc1ccc(CN2C[C@H]3C[C@@H](Oc4cccc(C(=O)OC)c4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C24H30N2O4/c1-3-16-7-8-20(25-12-16)15-26-13-18-10-22(27)23(11-19(18)14-26)30-21-6-4-5-17(9-21)24(28)29-2/h4-9,12,18-19,22-23,27H,3,10-11,13-15H2,1-2H3/t18-,19+,22+,23+/m0/s1
InChIKeyZLAWWXAADXVOTI-TWRVUUBYSA-N
MW410.51 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 175640452) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID175640452
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl 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
SMILESCCc1ccc(CN2C[C@H]3C[C@@H](Oc4cccc(C(=O)OC)c4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C24H30N2O4/c1-3-16-7-8-20(25-12-16)15-26-13-18-10-22(27)23(11-19(18)14-26)30-21-6-4-5-17(9-21)24(28)29-2/h4-9,12,18-19,22-23,27H,3,10-11,13-15H2,1-2H3/t18-,19+,22+,23+/m0/s1
InChIKeyZLAWWXAADXVOTI-TWRVUUBYSA-N
XLogP3.08
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CN2C[C@H]3C[C@@H](Oc4cccc(C(=O)OC)c4)[C@H](O)C[C@H]3C2)nc1.
What is the InChIKey of 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?
The InChIKey is ZLAWWXAADXVOTI-TWRVUUBYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-16-7-8-20(25-12-16)15-26-13-18-10-22(27)23(11-19(18)14-26)30-21-6-4-5-17(9-21)24(28)29-2/h4-9,12,18-19,22-23,27H,3,10-11,13-15H2,1-2H3/t18-,19+,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 3.08, 6 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)-2-[(5-ethyl-2-pyridinyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 175640452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).