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

C23H29N3O4 — CID 172673810

IUPACmethyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCc1nc(N2C[C@H]3C[C@@H](Oc4ccc(C(=O)OC)cc4)[C@H](O)C[C@H]3C2)ncc1C
InChIInChI=1S/C23H29N3O4/c1-4-19-14(2)11-24-23(25-19)26-12-16-9-20(27)21(10-17(16)13-26)30-18-7-5-15(6-8-18)22(28)29-3/h5-8,11,16-17,20-21,27H,4,9-10,12-13H2,1-3H3/t16-,17+,20+,21+/m0/s1
InChIKeyWJYYJCIGPMOOTI-XWDORNJCSA-N
MW411.50 g/mol
LogP2.79
Rot. Bonds5

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

methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172673810) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172673810
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCc1nc(N2C[C@H]3C[C@@H](Oc4ccc(C(=O)OC)cc4)[C@H](O)C[C@H]3C2)ncc1C
InChIInChI=1S/C23H29N3O4/c1-4-19-14(2)11-24-23(25-19)26-12-16-9-20(27)21(10-17(16)13-26)30-18-7-5-15(6-8-18)22(28)29-3/h5-8,11,16-17,20-21,27H,4,9-10,12-13H2,1-3H3/t16-,17+,20+,21+/m0/s1
InChIKeyWJYYJCIGPMOOTI-XWDORNJCSA-N
XLogP2.79
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172673810) is methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is CCc1nc(N2C[C@H]3C[C@@H](Oc4ccc(C(=O)OC)cc4)[C@H](O)C[C@H]3C2)ncc1C.
What is the InChIKey of methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is WJYYJCIGPMOOTI-XWDORNJCSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-19-14(2)11-24-23(25-19)26-12-16-9-20(27)21(10-17(16)13-26)30-18-7-5-15(6-8-18)22(28)29-3/h5-8,11,16-17,20-21,27H,4,9-10,12-13H2,1-3H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 411.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,5R,6R,7aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172673810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).