1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate

C28H36N2O6 — CID 89388611

IUPAC1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(CC(=O)OC)OC(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H36N2O6/c1-6-18-16-30-12-10-19(18)13-24(30)27(36-28(32)25(35-17(2)3)15-26(31)34-5)21-9-11-29-23-8-7-20(33-4)14-22(21)23/h6-9,11,14,17-19,24-25,27H,1,10,12-13,15-16H2,2-5H3/t18-,19-,24-,25?,27+/m0/s1
InChIKeyKGCMCBWQFJOICG-LRJNBMTLSA-N
MW496.60 g/mol
LogP4.08
Rot. Bonds10

About 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate

1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate (PubChem CID 89388611) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate.

Molecular Properties

Compound Name1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate
PubChem CID89388611
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(CC(=O)OC)OC(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H36N2O6/c1-6-18-16-30-12-10-19(18)13-24(30)27(36-28(32)25(35-17(2)3)15-26(31)34-5)21-9-11-29-23-8-7-20(33-4)14-22(21)23/h6-9,11,14,17-19,24-25,27H,1,10,12-13,15-16H2,2-5H3/t18-,19-,24-,25?,27+/m0/s1
InChIKeyKGCMCBWQFJOICG-LRJNBMTLSA-N
XLogP4.08
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate 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

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
CID 91082491
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-prop-2-enylcarbamate
CID 54428215
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(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
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
CID 67754691
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825
2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid
CID 102017549

Frequently Asked Questions

What is the IUPAC name of 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate?
The IUPAC name of 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate (CID 89388611) is 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate.
What is the SMILES notation for 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate?
The canonical SMILES for 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(CC(=O)OC)OC(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate?
The InChIKey is KGCMCBWQFJOICG-LRJNBMTLSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-6-18-16-30-12-10-19(18)13-24(30)27(36-28(32)25(35-17(2)3)15-26(31)34-5)21-9-11-29-23-8-7-20(33-4)14-22(21)23/h6-9,11,14,17-19,24-25,27H,1,10,12-13,15-16H2,2-5H3/t18-,19-,24-,25?,27+/m0/s1.
What are the key properties of 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate?
1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate has a molecular weight of 496.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate is sourced from PubChem (CID 89388611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).