9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol

C28H30N2O3 — CID 86605206

IUPAC9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol
SMILESCOc1ccc2c(c1O)CCN1CC(c3cccc(C)c3)C(=NOCc3ccccc3)CC21
InChIInChI=1S/C28H30N2O3/c1-19-7-6-10-21(15-19)24-17-30-14-13-23-22(11-12-27(32-2)28(23)31)26(30)16-25(24)29-33-18-20-8-4-3-5-9-20/h3-12,15,24,26,31H,13-14,16-18H2,1-2H3
InChIKeyCWHPIJXTEOZORH-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.37
Rot. Bonds5

About 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol

9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol (PubChem CID 86605206) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol.

Molecular Properties

Compound Name9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol
PubChem CID86605206
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol
SMILESCOc1ccc2c(c1O)CCN1CC(c3cccc(C)c3)C(=NOCc3ccccc3)CC21
InChIInChI=1S/C28H30N2O3/c1-19-7-6-10-21(15-19)24-17-30-14-13-23-22(11-12-27(32-2)28(23)31)26(30)16-25(24)29-33-18-20-8-4-3-5-9-20/h3-12,15,24,26,31H,13-14,16-18H2,1-2H3
InChIKeyCWHPIJXTEOZORH-UHFFFAOYSA-N
XLogP5.37
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol?
The IUPAC name of 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol (CID 86605206) is 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol.
What is the SMILES notation for 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol?
The canonical SMILES for 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol is COc1ccc2c(c1O)CCN1CC(c3cccc(C)c3)C(=NOCc3ccccc3)CC21.
What is the InChIKey of 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol?
The InChIKey is CWHPIJXTEOZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-7-6-10-21(15-19)24-17-30-14-13-23-22(11-12-27(32-2)28(23)31)26(30)16-25(24)29-33-18-20-8-4-3-5-9-20/h3-12,15,24,26,31H,13-14,16-18H2,1-2H3.
What are the key properties of 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol?
9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol has a molecular weight of 442.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-(3-methylphenyl)-2-phenylmethoxyimino-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-8-ol is sourced from PubChem (CID 86605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).