ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate

C29H32N2O4 — CID 70689866

IUPACethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/[C@H]2CN3CC[C@H]2C[C@@H]3[C@@H](O)c2ccnc3ccc(OC)cc23)cc1
InChIInChI=1S/C29H32N2O4/c1-3-35-29(33)20-7-4-19(5-8-20)6-9-22-18-31-15-13-21(22)16-27(31)28(32)24-12-14-30-26-11-10-23(34-2)17-25(24)26/h4-12,14,17,21-22,27-28,32H,3,13,15-16,18H2,1-2H3/b9-6+/t21-,22-,27+,28-/m0/s1
InChIKeyTWMQLJGHZRZWDZ-XAAZWABOSA-N
MW472.59 g/mol
LogP4.88
Rot. Bonds7

About ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate

ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate (PubChem CID 70689866) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
PubChem CID70689866
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/[C@H]2CN3CC[C@H]2C[C@@H]3[C@@H](O)c2ccnc3ccc(OC)cc23)cc1
InChIInChI=1S/C29H32N2O4/c1-3-35-29(33)20-7-4-19(5-8-20)6-9-22-18-31-15-13-21(22)16-27(31)28(32)24-12-14-30-26-11-10-23(34-2)17-25(24)26/h4-12,14,17,21-22,27-28,32H,3,13,15-16,18H2,1-2H3/b9-6+/t21-,22-,27+,28-/m0/s1
InChIKeyTWMQLJGHZRZWDZ-XAAZWABOSA-N
XLogP4.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate (CID 70689866) is ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/[C@H]2CN3CC[C@H]2C[C@@H]3[C@@H](O)c2ccnc3ccc(OC)cc23)cc1.
What is the InChIKey of ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The InChIKey is TWMQLJGHZRZWDZ-XAAZWABOSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-35-29(33)20-7-4-19(5-8-20)6-9-22-18-31-15-13-21(22)16-27(31)28(32)24-12-14-30-26-11-10-23(34-2)17-25(24)26/h4-12,14,17,21-22,27-28,32H,3,13,15-16,18H2,1-2H3/b9-6+/t21-,22-,27+,28-/m0/s1.
What are the key properties of ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate has a molecular weight of 472.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate is sourced from PubChem (CID 70689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).