7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine

C26H33NO5 — CID 129161064

IUPAC7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3OC)CC3CCCCN3C2)cc1OC
InChIInChI=1S/C26H33NO5/c1-28-22-11-9-17(14-24(22)30-3)21-16-27-13-7-6-8-18(27)15-20(21)19-10-12-23(29-2)26(32-5)25(19)31-4/h9-12,14,18H,6-8,13,15-16H2,1-5H3
InChIKeyZYDLLFLPKVFUSG-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.90
Rot. Bonds7

About 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine

7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine (PubChem CID 129161064) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine
PubChem CID129161064
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3OC)CC3CCCCN3C2)cc1OC
InChIInChI=1S/C26H33NO5/c1-28-22-11-9-17(14-24(22)30-3)21-16-27-13-7-6-8-18(27)15-20(21)19-10-12-23(29-2)26(32-5)25(19)31-4/h9-12,14,18H,6-8,13,15-16H2,1-5H3
InChIKeyZYDLLFLPKVFUSG-UHFFFAOYSA-N
XLogP4.90
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine (CID 129161064) is 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine is COc1ccc(C2=C(c3ccc(OC)c(OC)c3OC)CC3CCCCN3C2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
The InChIKey is ZYDLLFLPKVFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-28-22-11-9-17(14-24(22)30-3)21-16-27-13-7-6-8-18(27)15-20(21)19-10-12-23(29-2)26(32-5)25(19)31-4/h9-12,14,18H,6-8,13,15-16H2,1-5H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine?
7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine has a molecular weight of 439.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-8-(2,3,4-trimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizine is sourced from PubChem (CID 129161064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).