[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate

C31H39N3O3 — CID 101063010

IUPAC[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C31H39N3O3/c1-3-22-18-34-9-7-23(22)13-28(34)29(25-6-8-32-27-5-4-24(36-2)14-26(25)27)37-30(35)33-31-15-19-10-20(16-31)12-21(11-19)17-31/h3-6,8,14,19-23,28-29H,1,7,9-13,15-18H2,2H3,(H,33,35)/t19?,20?,21?,22-,23?,28-,29+,31?/m0/s1
InChIKeyJHWSIXNMFIPZRP-BKSGWLEESA-N
MW501.67 g/mol
LogP5.88
Rot. Bonds6

About [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate (PubChem CID 101063010) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate
PubChem CID101063010
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C31H39N3O3/c1-3-22-18-34-9-7-23(22)13-28(34)29(25-6-8-32-27-5-4-24(36-2)14-26(25)27)37-30(35)33-31-15-19-10-20(16-31)12-21(11-19)17-31/h3-6,8,14,19-23,28-29H,1,7,9-13,15-18H2,2H3,(H,33,35)/t19?,20?,21?,22-,23?,28-,29+,31?/m0/s1
InChIKeyJHWSIXNMFIPZRP-BKSGWLEESA-N
XLogP5.88
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate 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)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812
[(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
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
4-[(S)-1-adamantylmethoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
CID 102135799
[(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
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
3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid
CID 67163146
ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
CID 67754691
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
CID 44784046
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate?
The IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate (CID 101063010) is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate.
What is the SMILES notation for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate?
The canonical SMILES for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate?
The InChIKey is JHWSIXNMFIPZRP-BKSGWLEESA-N. The full InChI is InChI=1S/C31H39N3O3/c1-3-22-18-34-9-7-23(22)13-28(34)29(25-6-8-32-27-5-4-24(36-2)14-26(25)27)37-30(35)33-31-15-19-10-20(16-31)12-21(11-19)17-31/h3-6,8,14,19-23,28-29H,1,7,9-13,15-18H2,2H3,(H,33,35)/t19?,20?,21?,22-,23?,28-,29+,31?/m0/s1.
What are the key properties of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate?
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate has a molecular weight of 501.67 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate is sourced from PubChem (CID 101063010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).