[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol

C21H24N2O4 — CID 14595324

IUPAC[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@H](CO)CO/C(=N\c3ccccc3)N1CC2
InChIInChI=1S/C21H24N2O4/c1-25-18-10-14-8-9-23-20(17(14)11-19(18)26-2)15(12-24)13-27-21(23)22-16-6-4-3-5-7-16/h3-7,10-11,15,20,24H,8-9,12-13H2,1-2H3/b22-21-/t15-,20-/m1/s1
InChIKeyJMQJHMDLIMLKCV-SPPGNOEWSA-N
MW368.43 g/mol
LogP2.93
Rot. Bonds4

About [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol

[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol (PubChem CID 14595324) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
PubChem CID14595324
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@H](CO)CO/C(=N\c3ccccc3)N1CC2
InChIInChI=1S/C21H24N2O4/c1-25-18-10-14-8-9-23-20(17(14)11-19(18)26-2)15(12-24)13-27-21(23)22-16-6-4-3-5-7-16/h3-7,10-11,15,20,24H,8-9,12-13H2,1-2H3/b22-21-/t15-,20-/m1/s1
InChIKeyJMQJHMDLIMLKCV-SPPGNOEWSA-N
XLogP2.93
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl)methanol
CID 14595350
[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
CID 14595352
[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate
CID 14595366
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
(10bR)-8,9-dimethoxy-N-[(1S)-1-phenylethyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-1-imine
CID 23243245
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
CID 135000084
methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267626
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814881
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138

Frequently Asked Questions

What is the IUPAC name of [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The IUPAC name of [(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) is [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol.
What is the SMILES notation for [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The canonical SMILES for [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol is COc1cc2c(cc1OC)[C@H]1[C@H](CO)CO/C(=N\c3ccccc3)N1CC2.
What is the InChIKey of [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The InChIKey is JMQJHMDLIMLKCV-SPPGNOEWSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-18-10-14-8-9-23-20(17(14)11-19(18)26-2)15(12-24)13-27-21(23)22-16-6-4-3-5-7-16/h3-7,10-11,15,20,24H,8-9,12-13H2,1-2H3/b22-21-/t15-,20-/m1/s1.
What are the key properties of [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol has a molecular weight of 368.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol is sourced from PubChem (CID 14595324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).