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

C21H36N4O2 — CID 133116253

IUPAC4-[(4aS,6S,8aR)-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+/m0/s1
InChIKeyWOELJGSODREAGX-PCCBWWKXSA-N
MW376.55 g/mol
LogP2.07
Rot. Bonds5

About 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

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 (PubChem CID 133116253) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(4aS,6S,8aR)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID133116253
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name4-[(4aS,6S,8aR)-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+/m0/s1
InChIKeyWOELJGSODREAGX-PCCBWWKXSA-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-[(4aS,6S,8aR)-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(Cc1cn(C)nc1C)C2.
What is the InChIKey of 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?
The InChIKey is WOELJGSODREAGX-PCCBWWKXSA-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+/m0/s1.
What are the key properties of 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?
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 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-[(4aS,6S,8aR)-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 133116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).