[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H45F3N2O6 — CID 166010212

IUPAC[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(cc1OCC(F)(F)F)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C[C@H]21
InChIInChI=1S/C30H45F3N2O6/c1-17(2)11-20-15-35-10-9-19-12-25(39-16-30(31,32)33)24(38-8)13-21(19)22(35)14-23(20)40-27(36)26(18(3)4)34-28(37)41-29(5,6)7/h12-13,17-18,20,22-23,26H,9-11,14-16H2,1-8H3,(H,34,37)/t20-,22-,23-,26+/m1/s1
InChIKeyRBZPHQCUUGUONI-DNRBGDKYSA-N
MW586.69 g/mol
LogP6.06
Rot. Bonds9

About [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 166010212) has the molecular formula C30H45F3N2O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID166010212
Molecular FormulaC30H45F3N2O6
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC Name[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(cc1OCC(F)(F)F)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C[C@H]21
InChIInChI=1S/C30H45F3N2O6/c1-17(2)11-20-15-35-10-9-19-12-25(39-16-30(31,32)33)24(38-8)13-21(19)22(35)14-23(20)40-27(36)26(18(3)4)34-28(37)41-29(5,6)7/h12-13,17-18,20,22-23,26H,9-11,14-16H2,1-8H3,(H,34,37)/t20-,22-,23-,26+/m1/s1
InChIKeyRBZPHQCUUGUONI-DNRBGDKYSA-N
XLogP6.06
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[(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
[(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;hydrobromide
CID 153404761
[(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;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride
CID 159788824
[(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
2,2,2-trifluoroethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 67122892
bis([9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate);[10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780016
[(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,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
(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,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
bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620409

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 166010212) is [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(cc1OCC(F)(F)F)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C[C@H]21.
What is the InChIKey of [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RBZPHQCUUGUONI-DNRBGDKYSA-N. The full InChI is InChI=1S/C30H45F3N2O6/c1-17(2)11-20-15-35-10-9-19-12-25(39-16-30(31,32)33)24(38-8)13-21(19)22(35)14-23(20)40-27(36)26(18(3)4)34-28(37)41-29(5,6)7/h12-13,17-18,20,22-23,26H,9-11,14-16H2,1-8H3,(H,34,37)/t20-,22-,23-,26+/m1/s1.
What are the key properties of [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 586.69 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 166010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).