propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate

C28H32N2O2 — CID 147959563

IUPACpropyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C3CCC2CC(Cc2cccc4cnccc24)C3)c1
InChIInChI=1S/C28H32N2O2/c1-2-13-32-28(31)23-7-3-5-20(14-23)19-30-25-9-10-26(30)17-21(16-25)15-22-6-4-8-24-18-29-12-11-27(22)24/h3-8,11-12,14,18,21,25-26H,2,9-10,13,15-17,19H2,1H3
InChIKeyIPFDWXUPMMBFSU-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.79
Rot. Bonds7

About propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate

propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate (PubChem CID 147959563) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
PubChem CID147959563
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Namepropyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C3CCC2CC(Cc2cccc4cnccc24)C3)c1
InChIInChI=1S/C28H32N2O2/c1-2-13-32-28(31)23-7-3-5-20(14-23)19-30-25-9-10-26(30)17-21(16-25)15-22-6-4-8-24-18-29-12-11-27(22)24/h3-8,11-12,14,18,21,25-26H,2,9-10,13,15-17,19H2,1H3
InChIKeyIPFDWXUPMMBFSU-UHFFFAOYSA-N
XLogP5.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate with MolForge

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Related Compounds

propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362
[(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 129457721
propyl 3-(methoxymethyl)benzoate
CID 78846700
[(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 124958635
[3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 110150591
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
CID 159221807
propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358792
5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The IUPAC name of propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate (CID 147959563) is propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate.
What is the SMILES notation for propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The canonical SMILES for propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate is CCCOC(=O)c1cccc(CN2C3CCC2CC(Cc2cccc4cnccc24)C3)c1.
What is the InChIKey of propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The InChIKey is IPFDWXUPMMBFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-2-13-32-28(31)23-7-3-5-20(14-23)19-30-25-9-10-26(30)17-21(16-25)15-22-6-4-8-24-18-29-12-11-27(22)24/h3-8,11-12,14,18,21,25-26H,2,9-10,13,15-17,19H2,1H3.
What are the key properties of propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate has a molecular weight of 428.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate is sourced from PubChem (CID 147959563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).