(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine

C21H24N2O3 — CID 23243245

IUPAC(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine
SMILESCOc1cc2c(cc1OC)[C@@H]1/C(=N/[C@@H](C)c3ccccc3)OCN1CC2
InChIInChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)22-21-20-17-12-19(25-3)18(24-2)11-16(17)9-10-23(20)13-26-21/h4-8,11-12,14,20H,9-10,13H2,1-3H3/b22-21-/t14-,20+/m0/s1
InChIKeyJYTIPHKXBMIUMH-VBUHVHTFSA-N
MW352.43 g/mol
LogP3.75
Rot. Bonds4

About (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine

(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine (PubChem CID 23243245) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine.

Molecular Properties

Compound Name(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine
PubChem CID23243245
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine
SMILESCOc1cc2c(cc1OC)[C@@H]1/C(=N/[C@@H](C)c3ccccc3)OCN1CC2
InChIInChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)22-21-20-17-12-19(25-3)18(24-2)11-16(17)9-10-23(20)13-26-21/h4-8,11-12,14,20H,9-10,13H2,1-3H3/b22-21-/t14-,20+/m0/s1
InChIKeyJYTIPHKXBMIUMH-VBUHVHTFSA-N
XLogP3.75
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
CID 14595324
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
6,7-dimethoxy-2-methyl-1-(1-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 23621618
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677

Frequently Asked Questions

What is the IUPAC name of (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine?
The IUPAC name of (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine (CID 23243245) is (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine.
What is the SMILES notation for (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine?
The canonical SMILES for (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine is COc1cc2c(cc1OC)[C@@H]1/C(=N/[C@@H](C)c3ccccc3)OCN1CC2.
What is the InChIKey of (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine?
The InChIKey is JYTIPHKXBMIUMH-VBUHVHTFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)22-21-20-17-12-19(25-3)18(24-2)11-16(17)9-10-23(20)13-26-21/h4-8,11-12,14,20H,9-10,13H2,1-3H3/b22-21-/t14-,20+/m0/s1.
What are the key properties of (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine?
(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine has a molecular weight of 352.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine is sourced from PubChem (CID 23243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).