[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate

C24H28N2O3 — CID 8008166

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C1
InChIInChI=1S/C24H28N2O3/c1-23(2)12-19-13-24(3,15-23)16-26(19)21(27)14-29-22(28)11-10-18-9-8-17-6-4-5-7-20(17)25-18/h4-11,19H,12-16H2,1-3H3/b11-10+/t19-,24-/m0/s1
InChIKeyULOHUJBNLLKFIM-WVNUFQETSA-N
MW392.50 g/mol
LogP4.22
Rot. Bonds4

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8008166) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8008166
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C1
InChIInChI=1S/C24H28N2O3/c1-23(2)12-19-13-24(3,15-23)16-26(19)21(27)14-29-22(28)11-10-18-9-8-17-6-4-5-7-20(17)25-18/h4-11,19H,12-16H2,1-3H3/b11-10+/t19-,24-/m0/s1
InChIKeyULOHUJBNLLKFIM-WVNUFQETSA-N
XLogP4.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 8008166) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is ULOHUJBNLLKFIM-WVNUFQETSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-23(2)12-19-13-24(3,15-23)16-26(19)21(27)14-29-22(28)11-10-18-9-8-17-6-4-5-7-20(17)25-18/h4-11,19H,12-16H2,1-3H3/b11-10+/t19-,24-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 392.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8008166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).