N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide

C27H29N3O2 — CID 102256986

IUPACN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29N3O2/c1-3-18-17-30-14-12-20(18)15-25(30)26(29-27(31)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(32-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3,(H,29,31)/t18?,20?,25-,26-/m0/s1
InChIKeyXMLHYUQBMGVFAZ-YSUMGRFDSA-N
MW427.55 g/mol
LogP4.61
Rot. Bonds6

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

N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide (PubChem CID 102256986) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
PubChem CID102256986
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29N3O2/c1-3-18-17-30-14-12-20(18)15-25(30)26(29-27(31)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(32-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3,(H,29,31)/t18?,20?,25-,26-/m0/s1
InChIKeyXMLHYUQBMGVFAZ-YSUMGRFDSA-N
XLogP4.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 132942333
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone
CID 164887254
(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine
CID 46914134
5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 163297584
1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
CID 101209611
2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 138911186
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide?
The IUPAC name of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide (CID 102256986) is N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide?
The InChIKey is XMLHYUQBMGVFAZ-YSUMGRFDSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-18-17-30-14-12-20(18)15-25(30)26(29-27(31)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(32-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3,(H,29,31)/t18?,20?,25-,26-/m0/s1.
What are the key properties of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide?
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 102256986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).