4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole

C22H32N4O3 — CID 156605828

IUPAC4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOCC12CCC(N3CCOCC3)CC1CCN(Cc1cccc3nonc13)C2
InChIInChI=1S/C22H32N4O3/c1-27-16-22-7-5-19(26-9-11-28-12-10-26)13-18(22)6-8-25(15-22)14-17-3-2-4-20-21(17)24-29-23-20/h2-4,18-19H,5-16H2,1H3
InChIKeyIRMKBPBRSNBVBM-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.56
Rot. Bonds5

About 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole

4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 156605828) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID156605828
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOCC12CCC(N3CCOCC3)CC1CCN(Cc1cccc3nonc13)C2
InChIInChI=1S/C22H32N4O3/c1-27-16-22-7-5-19(26-9-11-28-12-10-26)13-18(22)6-8-25(15-22)14-17-3-2-4-20-21(17)24-29-23-20/h2-4,18-19H,5-16H2,1H3
InChIKeyIRMKBPBRSNBVBM-UHFFFAOYSA-N
XLogP2.56
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole with MolForge

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Related Compounds

4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
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-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56899919
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133112499
4-[(4aR,6R,8aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72878607
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72921235
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133125395
4-[(4aR,6R,8aS)-2-[3-(4-fluorophenyl)prop-2-enyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 91940051
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)-2-isoquinolin-1-yl-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72901156
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 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole (CID 156605828) is 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole is COCC12CCC(N3CCOCC3)CC1CCN(Cc1cccc3nonc13)C2.
What is the InChIKey of 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is IRMKBPBRSNBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-27-16-22-7-5-19(26-9-11-28-12-10-26)13-18(22)6-8-25(15-22)14-17-3-2-4-20-21(17)24-29-23-20/h2-4,18-19H,5-16H2,1H3.
What are the key properties of 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole?
4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 400.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 156605828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).