[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C25H32N2O3 — CID 11917590

IUPAC[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1C
InChIInChI=1S/C25H32N2O3/c1-6-19-16(2)22(18-9-7-8-10-20(18)26-19)23(29)30-13-21(28)27-15-25(5)12-17(27)11-24(3,4)14-25/h7-10,17H,6,11-15H2,1-5H3/t17-,25-/m1/s1
InChIKeyLFRLWTBNEHMXQG-CRICUBBOSA-N
MW408.54 g/mol
LogP4.69
Rot. Bonds4

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 11917590) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID11917590
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1C
InChIInChI=1S/C25H32N2O3/c1-6-19-16(2)22(18-9-7-8-10-20(18)26-19)23(29)30-13-21(28)27-15-25(5)12-17(27)11-24(3,4)14-25/h7-10,17H,6,11-15H2,1-5H3/t17-,25-/m1/s1
InChIKeyLFRLWTBNEHMXQG-CRICUBBOSA-N
XLogP4.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 11917590) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1C.
What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is LFRLWTBNEHMXQG-CRICUBBOSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-19-16(2)22(18-9-7-8-10-20(18)26-19)23(29)30-13-21(28)27-15-25(5)12-17(27)11-24(3,4)14-25/h7-10,17H,6,11-15H2,1-5H3/t17-,25-/m1/s1.
What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 11917590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).