tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate

C25H32N2O4 — CID 142160393

IUPACtert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(C(=O)OC(C)(C)C)nc2ccc(OC)cc12
InChIInChI=1S/C25H32N2O4/c1-6-15-14-27-10-9-16(15)11-22(27)23(28)19-13-21(24(29)31-25(2,3)4)26-20-8-7-17(30-5)12-18(19)20/h6-8,12-13,15-16,22-23,28H,1,9-11,14H2,2-5H3/t15-,16?,22-,23+/m0/s1
InChIKeyDFKQXMMFRVJPPP-CJZWXTEZSA-N
MW424.54 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate

tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate (PubChem CID 142160393) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
PubChem CID142160393
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(C(=O)OC(C)(C)C)nc2ccc(OC)cc12
InChIInChI=1S/C25H32N2O4/c1-6-15-14-27-10-9-16(15)11-22(27)23(28)19-13-21(24(29)31-25(2,3)4)26-20-8-7-17(30-5)12-18(19)20/h6-8,12-13,15-16,22-23,28H,1,9-11,14H2,2-5H3/t15-,16?,22-,23+/m0/s1
InChIKeyDFKQXMMFRVJPPP-CJZWXTEZSA-N
XLogP4.13
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
CID 140604544
(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 166447557
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea
CID 121331703
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916
azane;[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 146405919
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride;hydrate
CID 51371363
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate (CID 142160393) is tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(C(=O)OC(C)(C)C)nc2ccc(OC)cc12.
What is the InChIKey of tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate?
The InChIKey is DFKQXMMFRVJPPP-CJZWXTEZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-6-15-14-27-10-9-16(15)11-22(27)23(28)19-13-21(24(29)31-25(2,3)4)26-20-8-7-17(30-5)12-18(19)20/h6-8,12-13,15-16,22-23,28H,1,9-11,14H2,2-5H3/t15-,16?,22-,23+/m0/s1.
What are the key properties of tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate?
tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate is sourced from PubChem (CID 142160393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).