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

C20H34N4O2 — CID 56885696

IUPAC4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnn(C)c1)C2
InChIInChI=1S/C20H34N4O2/c1-22-13-17(12-21-22)14-23-6-4-18-11-19(24-7-9-26-10-8-24)3-5-20(18,15-23)16-25-2/h12-13,18-19H,3-11,14-16H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyFSHCDJJTSBTDGK-AQNXPRMDSA-N
MW362.52 g/mol
LogP1.76
Rot. Bonds5

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

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (PubChem CID 56885696) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
PubChem CID56885696
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnn(C)c1)C2
InChIInChI=1S/C20H34N4O2/c1-22-13-17(12-21-22)14-23-6-4-18-11-19(24-7-9-26-10-8-24)3-5-20(18,15-23)16-25-2/h12-13,18-19H,3-11,14-16H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyFSHCDJJTSBTDGK-AQNXPRMDSA-N
XLogP1.76
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-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)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The IUPAC name of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine (CID 56885696) is 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine.
What is the SMILES notation for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The canonical SMILES for 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnn(C)c1)C2.
What is the InChIKey of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
The InChIKey is FSHCDJJTSBTDGK-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-22-13-17(12-21-22)14-23-6-4-18-11-19(24-7-9-26-10-8-24)3-5-20(18,15-23)16-25-2/h12-13,18-19H,3-11,14-16H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine?
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine has a molecular weight of 362.52 g/mol, XLogP of 1.76, 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)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine is sourced from PubChem (CID 56885696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).