4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

C21H36N4O2 — CID 56902249

IUPAC4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cn(C)nc1C)C2
InChIInChI=1S/C21H36N4O2/c1-17-18(13-23(2)22-17)14-24-7-5-19-12-20(25-8-10-27-11-9-25)4-6-21(19,15-24)16-26-3/h13,19-20H,4-12,14-16H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyWOELJGSODREAGX-NJYVYQBISA-N
MW376.55 g/mol
LogP2.07
Rot. Bonds5

About 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine

4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 56902249) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID56902249
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cn(C)nc1C)C2
InChIInChI=1S/C21H36N4O2/c1-17-18(13-23(2)22-17)14-24-7-5-19-12-20(25-8-10-27-11-9-25)4-6-21(19,15-24)16-26-3/h13,19-20H,4-12,14-16H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyWOELJGSODREAGX-NJYVYQBISA-N
XLogP2.07
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine with MolForge

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Related Compounds

(4aR*,6R*,8aS*)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline
CID 70762623
(4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-morpholinyl)decahydroisoquinoline
CID 56885696
(4aR*,6R*,8aS*)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline
CID 56897369
(4aR*,6R*,8aS*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline
CID 72908384
N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[rac-(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]acetamide
CID 132407614
4-[(4aS,6S,8aR)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133110483
4-[(4aS,6S,8aR)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133116253
[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 133125225
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128537
ethyl rel-(4aR,6R,8aS)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate
CID 145928541
2-[(8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 168455640

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 56902249) is 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cn(C)nc1C)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is WOELJGSODREAGX-NJYVYQBISA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17-18(13-23(2)22-17)14-24-7-5-19-12-20(25-8-10-27-11-9-25)4-6-21(19,15-24)16-26-3/h13,19-20H,4-12,14-16H2,1-3H3/t19-,20-,21+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 376.55 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 56902249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).