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

C21H36N4O2 — CID 56897369

IUPAC4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCCn1cc(CN2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)cn1
InChIInChI=1S/C21H36N4O2/c1-3-25-15-18(13-22-25)14-23-7-5-19-12-20(24-8-10-27-11-9-24)4-6-21(19,16-23)17-26-2/h13,15,19-20H,3-12,14,16-17H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyFOAZXVZZCLEFTO-NJYVYQBISA-N
MW376.55 g/mol
LogP2.24
Rot. Bonds6

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

4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 56897369) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID56897369
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCCn1cc(CN2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)cn1
InChIInChI=1S/C21H36N4O2/c1-3-25-15-18(13-22-25)14-23-7-5-19-12-20(24-8-10-27-11-9-24)4-6-21(19,16-23)17-26-2/h13,15,19-20H,3-12,14,16-17H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyFOAZXVZZCLEFTO-NJYVYQBISA-N
XLogP2.24
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-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-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 56897369) is 4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is CCn1cc(CN2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)cn1.
What is the InChIKey of 4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is FOAZXVZZCLEFTO-NJYVYQBISA-N. The full InChI is InChI=1S/C21H36N4O2/c1-3-25-15-18(13-22-25)14-23-7-5-19-12-20(24-8-10-27-11-9-24)4-6-21(19,16-23)17-26-2/h13,15,19-20H,3-12,14,16-17H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-2-[(1-ethylpyrazol-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 2.24, 6 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-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 56897369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).