3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C23H37NO5 — CID 170648649

IUPAC3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOC[C@@H](O)COc1cc2c(cc1OC)C1CC(O)C(CC(C)(C)C)CN1CC2
InChIInChI=1S/C23H37NO5/c1-23(2,3)11-16-12-24-7-6-15-8-22(29-14-17(25)13-27-4)21(28-5)9-18(15)19(24)10-20(16)26/h8-9,16-17,19-20,25-26H,6-7,10-14H2,1-5H3/t16?,17-,19?,20?/m1/s1
InChIKeyCJVDFOMIDVHNEL-KWTWZXGMSA-N
MW407.55 g/mol
LogP2.80
Rot. Bonds7

About 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 170648649) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID170648649
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOC[C@@H](O)COc1cc2c(cc1OC)C1CC(O)C(CC(C)(C)C)CN1CC2
InChIInChI=1S/C23H37NO5/c1-23(2,3)11-16-12-24-7-6-15-8-22(29-14-17(25)13-27-4)21(28-5)9-18(15)19(24)10-20(16)26/h8-9,16-17,19-20,25-26H,6-7,10-14H2,1-5H3/t16?,17-,19?,20?/m1/s1
InChIKeyCJVDFOMIDVHNEL-KWTWZXGMSA-N
XLogP2.80
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
3-(2,2-dimethylpropyl)-10-methoxy-9-(2-methylprop-2-enoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648655
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
3-(2,2-dimethylpropyl)-10-methoxy-9-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648685
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(1H-imidazol-2-ylmethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764249
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764264
3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648666
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764287
(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506
9-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648713

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 170648649) is 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COC[C@@H](O)COc1cc2c(cc1OC)C1CC(O)C(CC(C)(C)C)CN1CC2.
What is the InChIKey of 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is CJVDFOMIDVHNEL-KWTWZXGMSA-N. The full InChI is InChI=1S/C23H37NO5/c1-23(2,3)11-16-12-24-7-6-15-8-22(29-14-17(25)13-27-4)21(28-5)9-18(15)19(24)10-20(16)26/h8-9,16-17,19-20,25-26H,6-7,10-14H2,1-5H3/t16?,17-,19?,20?/m1/s1.
What are the key properties of 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 407.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 170648649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).