methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C27H31FN2O3 — CID 167561302

IUPACmethyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O3/c1-33-26(32)21-4-7-23-20(18-21)9-14-30(25(23)19-2-5-22(28)6-3-19)24(31)8-10-27-11-15-29(16-12-27)17-13-27/h2-7,18,25H,8-17H2,1H3/t25-/m1/s1
InChIKeyPWJZTGAPUUWWBB-RUZDIDTESA-N
MW450.55 g/mol
LogP4.35
Rot. Bonds5

About methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 167561302) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID167561302
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Namemethyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O3/c1-33-26(32)21-4-7-23-20(18-21)9-14-30(25(23)19-2-5-22(28)6-3-19)24(31)8-10-27-11-15-29(16-12-27)17-13-27/h2-7,18,25H,8-17H2,1H3/t25-/m1/s1
InChIKeyPWJZTGAPUUWWBB-RUZDIDTESA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate with MolForge

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 167605178
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 155741802
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 155397502
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
CID 156506252
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 167561302) is methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is PWJZTGAPUUWWBB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-33-26(32)21-4-7-23-20(18-21)9-14-30(25(23)19-2-5-22(28)6-3-19)24(31)8-10-27-11-15-29(16-12-27)17-13-27/h2-7,18,25H,8-17H2,1H3/t25-/m1/s1.
What are the key properties of methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 450.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 167561302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).