4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol

C19H29NO3 — CID 58030538

IUPAC4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
SMILES[2H]C12CC(O)C(CC(C)C)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12
InChIInChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i5D2,6D2,11D2,16D
InChIKeyWEQLWGNDNRARGE-RHNMAJDGSA-N
MW326.49 g/mol
LogP3.03
Rot. Bonds4

About 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol

4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 58030538) has the molecular formula C19H29NO3 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
PubChem CID58030538
Molecular FormulaC19H29NO3
Molecular Weight326.49 g/mol
Exact Mass326.26
IUPAC Name4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
SMILES[2H]C12CC(O)C(CC(C)C)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12
InChIInChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i5D2,6D2,11D2,16D
InChIKeyWEQLWGNDNRARGE-RHNMAJDGSA-N
XLogP3.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol (CID 58030538) is 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol is [2H]C12CC(O)C(CC(C)C)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12.
What is the InChIKey of 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is WEQLWGNDNRARGE-RHNMAJDGSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i5D2,6D2,11D2,16D.
What are the key properties of 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?
4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 326.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 58030538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).