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

C22H29N3O4 — CID 172666846

IUPACmethyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCn1cncc1CN1C[C@H]2C[C@H](Oc3ccc(C(=O)OC)cc3)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C22H29N3O4/c1-3-25-14-23-10-18(25)13-24-11-16-8-20(26)21(9-17(16)12-24)29-19-6-4-15(5-7-19)22(27)28-2/h4-7,10,14,16-17,20-21,26H,3,8-9,11-13H2,1-2H3/t16-,17+,20-,21-/m0/s1
InChIKeyRTMXALGASMUENK-JWWGGVBKSA-N
MW399.49 g/mol
LogP2.34
Rot. Bonds6

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

methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172666846) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172666846
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCCn1cncc1CN1C[C@H]2C[C@H](Oc3ccc(C(=O)OC)cc3)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C22H29N3O4/c1-3-25-14-23-10-18(25)13-24-11-16-8-20(26)21(9-17(16)12-24)29-19-6-4-15(5-7-19)22(27)28-2/h4-7,10,14,16-17,20-21,26H,3,8-9,11-13H2,1-2H3/t16-,17+,20-,21-/m0/s1
InChIKeyRTMXALGASMUENK-JWWGGVBKSA-N
XLogP2.34
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172659669
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-acetylthiophen-3-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172663259
methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172671692
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175645204
methyl 4-[[(3aS,5S,6S,7aR)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665126
methyl 4-[[(3aS,5R,6R,7aR)-2-(5-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658813
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 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
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)-2-[(5-ethyl-2-pyridinyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 175640452
(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172666846) is methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is CCn1cncc1CN1C[C@H]2C[C@H](Oc3ccc(C(=O)OC)cc3)[C@@H](O)C[C@H]2C1.
What is the InChIKey of methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is RTMXALGASMUENK-JWWGGVBKSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-25-14-23-10-18(25)13-24-11-16-8-20(26)21(9-17(16)12-24)29-19-6-4-15(5-7-19)22(27)28-2/h4-7,10,14,16-17,20-21,26H,3,8-9,11-13H2,1-2H3/t16-,17+,20-,21-/m0/s1.
What are the key properties of methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 399.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172666846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).