[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C33H40N2O2 — CID 91181695

IUPAC[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1(CCN(C)CCCc2cncc3ccccc23)CC2CCC1C=C2c1ccccc1
InChIInChI=1S/C33H40N2O2/c1-24(2)32(36)37-33(21-26-15-16-29(33)20-31(26)25-10-5-4-6-11-25)17-19-35(3)18-9-13-28-23-34-22-27-12-7-8-14-30(27)28/h4-8,10-12,14,20,22-24,26,29H,9,13,15-19,21H2,1-3H3
InChIKeySSOPRQHLLJRVRA-UHFFFAOYSA-N
MW496.70 g/mol
LogP6.94
Rot. Bonds10

About [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91181695) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
PubChem CID91181695
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1(CCN(C)CCCc2cncc3ccccc23)CC2CCC1C=C2c1ccccc1
InChIInChI=1S/C33H40N2O2/c1-24(2)32(36)37-33(21-26-15-16-29(33)20-31(26)25-10-5-4-6-11-25)17-19-35(3)18-9-13-28-23-34-22-27-12-7-8-14-30(27)28/h4-8,10-12,14,20,22-24,26,29H,9,13,15-19,21H2,1-3H3
InChIKeySSOPRQHLLJRVRA-UHFFFAOYSA-N
XLogP6.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90813318
[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 140551307
[(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91125217
[(1R,2R,4R)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91233263
[(1S,2S,4S)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 140551316
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90834944
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91479861
[(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90958244
[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate
CID 91027015
[2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91040747
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90749771
(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 66877125

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The IUPAC name of [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91181695) is [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.
What is the SMILES notation for [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The canonical SMILES for [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is CC(C)C(=O)OC1(CCN(C)CCCc2cncc3ccccc23)CC2CCC1C=C2c1ccccc1.
What is the InChIKey of [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The InChIKey is SSOPRQHLLJRVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-24(2)32(36)37-33(21-26-15-16-29(33)20-31(26)25-10-5-4-6-11-25)17-19-35(3)18-9-13-28-23-34-22-27-12-7-8-14-30(27)28/h4-8,10-12,14,20,22-24,26,29H,9,13,15-19,21H2,1-3H3.
What are the key properties of [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 496.70 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91181695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).