[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H36F3NO5 — CID 70235108

IUPAC[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H36F3NO5/c1-18(2)11-20-15-33-10-9-19-12-21(16-34)22(17-35)13-24(19)25(33)14-26(20)38-27(36)28(37-3,29(30,31)32)23-7-5-4-6-8-23/h4-8,12-13,18,20,25-26,34-35H,9-11,14-17H2,1-3H3/t20-,25+,26-,28?/m1/s1
InChIKeyYUDVZMQROIIIKU-SCGBAVNCSA-N
MW535.60 g/mol
LogP4.65
Rot. Bonds8

About [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 70235108) has the molecular formula C29H36F3NO5 and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID70235108
Molecular FormulaC29H36F3NO5
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H36F3NO5/c1-18(2)11-20-15-33-10-9-19-12-21(16-34)22(17-35)13-24(19)25(33)14-26(20)38-27(36)28(37-3,29(30,31)32)23-7-5-4-6-8-23/h4-8,12-13,18,20,25-26,34-35H,9-11,14-17H2,1-3H3/t20-,25+,26-,28?/m1/s1
InChIKeyYUDVZMQROIIIKU-SCGBAVNCSA-N
XLogP4.65
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2S,3R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 158654337
[(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70898250
[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate
CID 159169228
[(2R,3R)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 156654931
[(2R,3R)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 147623713
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;oxalic acid
CID 164888931
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;hydrobromide
CID 153404761
(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
CID 158924139
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155253340
[(8R,9S)-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8,9,10,11-tetrahydrobenzo[a]anthracen-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23258223

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 70235108) is [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YUDVZMQROIIIKU-SCGBAVNCSA-N. The full InChI is InChI=1S/C29H36F3NO5/c1-18(2)11-20-15-33-10-9-19-12-21(16-34)22(17-35)13-24(19)25(33)14-26(20)38-27(36)28(37-3,29(30,31)32)23-7-5-4-6-8-23/h4-8,12-13,18,20,25-26,34-35H,9-11,14-17H2,1-3H3/t20-,25+,26-,28?/m1/s1.
What are the key properties of [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 535.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 70235108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).