1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H24N2O2 — CID 54473596

IUPAC1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2ccccc2CCN1C(=O)OC12CCN(CC1)CC2
InChIInChI=1S/C18H24N2O2/c1-14-16-5-3-2-4-15(16)6-10-20(14)17(21)22-18-7-11-19(12-8-18)13-9-18/h2-5,14H,6-13H2,1H3
InChIKeyXJZVFHNFWPVPOB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.98
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 54473596) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID54473596
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2ccccc2CCN1C(=O)OC12CCN(CC1)CC2
InChIInChI=1S/C18H24N2O2/c1-14-16-5-3-2-4-15(16)6-10-20(14)17(21)22-18-7-11-19(12-8-18)13-9-18/h2-5,14H,6-13H2,1H3
InChIKeyXJZVFHNFWPVPOB-UHFFFAOYSA-N
XLogP2.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

furan-2-yl-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42710493
sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate
CID 71677706
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397358
furan-3-yl-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53194905
2-amino-3-methoxy-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993108
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbamic acid
CID 54262288
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 54473596) is 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1c2ccccc2CCN1C(=O)OC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XJZVFHNFWPVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14-16-5-3-2-4-15(16)6-10-20(14)17(21)22-18-7-11-19(12-8-18)13-9-18/h2-5,14H,6-13H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.98, 1 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-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).