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

C21H26N4O3 — CID 172667878

IUPACmethyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)15-4-2-14(3-5-15)11-25-12-16-8-18(19(26)9-17(16)13-25)24-20-10-22-6-7-23-20/h2-7,10,16-19,26H,8-9,11-13H2,1H3,(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyVAKHJELIRSBVRD-FCGDIQPGSA-N
MW382.46 g/mol
LogP1.95
Rot. Bonds5

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

methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate (PubChem CID 172667878) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate
PubChem CID172667878
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)cc1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)15-4-2-14(3-5-15)11-25-12-16-8-18(19(26)9-17(16)13-25)24-20-10-22-6-7-23-20/h2-7,10,16-19,26H,8-9,11-13H2,1H3,(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyVAKHJELIRSBVRD-FCGDIQPGSA-N
XLogP1.95
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3aR,5R,6R,7aS)-2-[(2-methoxy-4-pyridinyl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172656959
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propoxyphenyl)methanone
CID 172668087
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172656998
(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671617
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666144
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoroanilino)ethanone
CID 172656911
(3aR,5R,6R,7aS)-2-(6-methyl-2-pyridinyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175643315
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 172671319
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate (CID 172667878) is methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate?
The InChIKey is VAKHJELIRSBVRD-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-21(27)15-4-2-14(3-5-15)11-25-12-16-8-18(19(26)9-17(16)13-25)24-20-10-22-6-7-23-20/h2-7,10,16-19,26H,8-9,11-13H2,1H3,(H,23,24)/t16-,17+,18-,19-/m1/s1.
What are the key properties of methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate?
methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate is sourced from PubChem (CID 172667878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).