[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C21H34N4O3 — CID 133131848

IUPAC[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(C(=O)c1cc(C)nn1C)C2
InChIInChI=1S/C21H34N4O3/c1-16-12-19(23(2)22-16)20(26)25-7-5-17-13-18(24-8-10-28-11-9-24)4-6-21(17,14-25)15-27-3/h12,17-18H,4-11,13-15H2,1-3H3/t17-,18-,21+/m0/s1
InChIKeyXYDNBVUULOVTKA-BBTUJRGHSA-N
MW390.53 g/mol
LogP1.71
Rot. Bonds4

About [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 133131848) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID133131848
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(C(=O)c1cc(C)nn1C)C2
InChIInChI=1S/C21H34N4O3/c1-16-12-19(23(2)22-16)20(26)25-7-5-17-13-18(24-8-10-28-11-9-24)4-6-21(17,14-25)15-27-3/h12,17-18H,4-11,13-15H2,1-3H3/t17-,18-,21+/m0/s1
InChIKeyXYDNBVUULOVTKA-BBTUJRGHSA-N
XLogP1.71
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 70710264
[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(5-methylthiophen-3-yl)methanone
CID 70772452
1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-(azepan-1-yl)ethanone
CID 131948512
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128451
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72902890
4-[(4aR,6R,8aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
CID 72916193
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72894564
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131658890
6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 133112087
4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72843000

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 133131848) is [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is COC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(C(=O)c1cc(C)nn1C)C2.
What is the InChIKey of [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is XYDNBVUULOVTKA-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16-12-19(23(2)22-16)20(26)25-7-5-17-13-18(24-8-10-28-11-9-24)4-6-21(17,14-25)15-27-3/h12,17-18H,4-11,13-15H2,1-3H3/t17-,18-,21+/m0/s1.
What are the key properties of [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 390.53 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 133131848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).