1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H25F3N2O2 — CID 155397361

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H25F3N2O2/c25-19-13-17(14-20(26)21(19)27)22-18-4-2-1-3-16(18)5-9-29(22)23(30)31-15-24-6-10-28(11-7-24)12-8-24/h1-4,13-14,22H,5-12,15H2/t22-/m0/s1
InChIKeyXMNDGJLGJPWARU-QFIPXVFZSA-N
MW430.47 g/mol
LogP4.67
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397361) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397361
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H25F3N2O2/c25-19-13-17(14-20(26)21(19)27)22-18-4-2-1-3-16(18)5-9-29(22)23(30)31-15-24-6-10-28(11-7-24)12-8-24/h1-4,13-14,22H,5-12,15H2/t22-/m0/s1
InChIKeyXMNDGJLGJPWARU-QFIPXVFZSA-N
XLogP4.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Solifenacin
CID 154059
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938
1-Cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11595794
4-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11674955
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397361) is 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XMNDGJLGJPWARU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-19-13-17(14-20(26)21(19)27)22-18-4-2-1-3-16(18)5-9-29(22)23(30)31-15-24-6-10-28(11-7-24)12-8-24/h1-4,13-14,22H,5-12,15H2/t22-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).