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

C24H25N3O4 — CID 172660883

IUPACmethyl 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
SMILESCOC(=O)c1ccccc1O[C@@H]1C[C@@H]2CN(c3nccc4ncccc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H25N3O4/c1-30-24(29)18-5-2-3-7-21(18)31-22-12-16-14-27(13-15(16)11-20(22)28)23-17-6-4-9-25-19(17)8-10-26-23/h2-10,15-16,20,22,28H,11-14H2,1H3/t15-,16+,20+,22+/m0/s1
InChIKeyLJNFJMKYYQUGMF-KUNVHTHFSA-N
MW419.48 g/mol
LogP3.07
Rot. Bonds4

About 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

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 (PubChem CID 172660883) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172660883
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccccc1O[C@@H]1C[C@@H]2CN(c3nccc4ncccc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H25N3O4/c1-30-24(29)18-5-2-3-7-21(18)31-22-12-16-14-27(13-15(16)11-20(22)28)23-17-6-4-9-25-19(17)8-10-26-23/h2-10,15-16,20,22,28H,11-14H2,1H3/t15-,16+,20+,22+/m0/s1
InChIKeyLJNFJMKYYQUGMF-KUNVHTHFSA-N
XLogP3.07
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1O[C@@H]1C[C@@H]2CN(c3nccc4ncccc34)C[C@@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is LJNFJMKYYQUGMF-KUNVHTHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-30-24(29)18-5-2-3-7-21(18)31-22-12-16-14-27(13-15(16)11-20(22)28)23-17-6-4-9-25-19(17)8-10-26-23/h2-10,15-16,20,22,28H,11-14H2,1H3/t15-,16+,20+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).