[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

C25H29N3O4 — CID 135001605

IUPAC[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@H](OC(C)=O)C3CC4CCN3CC4/C=C\C=C\C(N)=O)c2c1
InChIInChI=1S/C25H29N3O4/c1-16(29)32-25(20-9-11-27-22-8-7-19(31-2)14-21(20)22)23-13-17-10-12-28(23)15-18(17)5-3-4-6-24(26)30/h3-9,11,14,17-18,23,25H,10,12-13,15H2,1-2H3,(H2,26,30)/b5-3-,6-4+/t17?,18?,23?,25-/m0/s1
InChIKeyUBLYXABKKMKGIO-NBBLBAFDSA-N
MW435.52 g/mol
LogP3.16
Rot. Bonds7

About [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (PubChem CID 135001605) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
PubChem CID135001605
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@H](OC(C)=O)C3CC4CCN3CC4/C=C\C=C\C(N)=O)c2c1
InChIInChI=1S/C25H29N3O4/c1-16(29)32-25(20-9-11-27-22-8-7-19(31-2)14-21(20)22)23-13-17-10-12-28(23)15-18(17)5-3-4-6-24(26)30/h3-9,11,14,17-18,23,25H,10,12-13,15H2,1-2H3,(H2,26,30)/b5-3-,6-4+/t17?,18?,23?,25-/m0/s1
InChIKeyUBLYXABKKMKGIO-NBBLBAFDSA-N
XLogP3.16
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate with MolForge

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Related Compounds

[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
methyl (2E,4Z)-5-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]penta-2,4-dienoate
CID 10525520
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
CID 91082491
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea
CID 121331703

Frequently Asked Questions

What is the IUPAC name of [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The IUPAC name of [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (CID 135001605) is [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is COc1ccc2nccc([C@H](OC(C)=O)C3CC4CCN3CC4/C=C\C=C\C(N)=O)c2c1.
What is the InChIKey of [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The InChIKey is UBLYXABKKMKGIO-NBBLBAFDSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(29)32-25(20-9-11-27-22-8-7-19(31-2)14-21(20)22)23-13-17-10-12-28(23)15-18(17)5-3-4-6-24(26)30/h3-9,11,14,17-18,23,25H,10,12-13,15H2,1-2H3,(H2,26,30)/b5-3-,6-4+/t17?,18?,23?,25-/m0/s1.
What are the key properties of [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate has a molecular weight of 435.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 135001605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).