9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol

C19H29NO8 — CID 135244012

IUPAC9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol
SMILESCOc1cc2c(cc1OC)C(O)(O)C(O)(O)N1CC(CC(C)C)C(O)CC21O
InChIInChI=1S/C19H29NO8/c1-10(2)5-11-9-20-17(22,8-14(11)21)12-6-15(27-3)16(28-4)7-13(12)18(23,24)19(20,25)26/h6-7,10-11,14,21-26H,5,8-9H2,1-4H3
InChIKeyGPXSLUMNRAUDCU-UHFFFAOYSA-N
MW399.44 g/mol
LogP-0.63
Rot. Bonds4

About 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol

9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol (PubChem CID 135244012) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol.

Molecular Properties

Compound Name9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol
PubChem CID135244012
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol
SMILESCOc1cc2c(cc1OC)C(O)(O)C(O)(O)N1CC(CC(C)C)C(O)CC21O
InChIInChI=1S/C19H29NO8/c1-10(2)5-11-9-20-17(22,8-14(11)21)12-6-15(27-3)16(28-4)7-13(12)18(23,24)19(20,25)26/h6-7,10-11,14,21-26H,5,8-9H2,1-4H3
InChIKeyGPXSLUMNRAUDCU-UHFFFAOYSA-N
XLogP-0.63
TPSA143.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol?
The IUPAC name of 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol (CID 135244012) is 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol.
What is the SMILES notation for 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol?
The canonical SMILES for 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol is COc1cc2c(cc1OC)C(O)(O)C(O)(O)N1CC(CC(C)C)C(O)CC21O.
What is the InChIKey of 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol?
The InChIKey is GPXSLUMNRAUDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO8/c1-10(2)5-11-9-20-17(22,8-14(11)21)12-6-15(27-3)16(28-4)7-13(12)18(23,24)19(20,25)26/h6-7,10-11,14,21-26H,5,8-9H2,1-4H3.
What are the key properties of 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol?
9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol has a molecular weight of 399.44 g/mol, XLogP of -0.63, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizine-2,6,6,7,7,11b-hexol is sourced from PubChem (CID 135244012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).