1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol

C22H35NO8 — CID 178176648

IUPAC1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
SMILESCOc1cc2c(cc1OC(O)(O)C(O)(O)C(C)(O)O)CCN1CC(CC(C)C)CCC21
InChIInChI=1S/C22H35NO8/c1-13(2)9-14-5-6-17-16-11-18(30-4)19(10-15(16)7-8-23(17)12-14)31-22(28,29)21(26,27)20(3,24)25/h10-11,13-14,17,24-29H,5-9,12H2,1-4H3
InChIKeyVXMPFWJPBGJCDR-UHFFFAOYSA-N
MW441.52 g/mol
LogP0.45
Rot. Bonds7

About 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol

1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol (PubChem CID 178176648) has the molecular formula C22H35NO8 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol.

Molecular Properties

Compound Name1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
PubChem CID178176648
Molecular FormulaC22H35NO8
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Name1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
SMILESCOc1cc2c(cc1OC(O)(O)C(O)(O)C(C)(O)O)CCN1CC(CC(C)C)CCC21
InChIInChI=1S/C22H35NO8/c1-13(2)9-14-5-6-17-16-11-18(30-4)19(10-15(16)7-8-23(17)12-14)31-22(28,29)21(26,27)20(3,24)25/h10-11,13-14,17,24-29H,5-9,12H2,1-4H3
InChIKeyVXMPFWJPBGJCDR-UHFFFAOYSA-N
XLogP0.45
TPSA143.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol with MolForge

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Related Compounds

(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
CID 142548385
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 74079718
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
CID 143952205
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103844
3-(2,2-dimethylpropyl)-9-[(1-fluorocyclopropyl)methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 178176641
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345

Frequently Asked Questions

What is the IUPAC name of 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol?
The IUPAC name of 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol (CID 178176648) is 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol.
What is the SMILES notation for 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol?
The canonical SMILES for 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol is COc1cc2c(cc1OC(O)(O)C(O)(O)C(C)(O)O)CCN1CC(CC(C)C)CCC21.
What is the InChIKey of 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol?
The InChIKey is VXMPFWJPBGJCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO8/c1-13(2)9-14-5-6-17-16-11-18(30-4)19(10-15(16)7-8-23(17)12-14)31-22(28,29)21(26,27)20(3,24)25/h10-11,13-14,17,24-29H,5-9,12H2,1-4H3.
What are the key properties of 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol?
1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol has a molecular weight of 441.52 g/mol, XLogP of 0.45, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol is sourced from PubChem (CID 178176648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).