N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide

C28H28N4O2S — CID 146680190

IUPACN-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide
SMILESC=C[C@H]1CN2CCC1CC2[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccnc2ccccc12
InChIInChI=1S/C28H28N4O2S/c1-2-19-18-32-16-13-21(19)17-25(32)28(23-12-15-29-24-10-4-3-9-22(23)24)31-35(33,34)26-11-5-7-20-8-6-14-30-27(20)26/h2-12,14-15,19,21,25,28,31H,1,13,16-18H2/t19-,21?,25?,28-/m0/s1
InChIKeyRNPQJTUCXSVJMB-SFLHUJAASA-N
MW484.63 g/mol
LogP4.70
Rot. Bonds6

About N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide

N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide (PubChem CID 146680190) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide
PubChem CID146680190
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide
SMILESC=C[C@H]1CN2CCC1CC2[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccnc2ccccc12
InChIInChI=1S/C28H28N4O2S/c1-2-19-18-32-16-13-21(19)17-25(32)28(23-12-15-29-24-10-4-3-9-22(23)24)31-35(33,34)26-11-5-7-20-8-6-14-30-27(20)26/h2-12,14-15,19,21,25,28,31H,1,13,16-18H2/t19-,21?,25?,28-/m0/s1
InChIKeyRNPQJTUCXSVJMB-SFLHUJAASA-N
XLogP4.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
CID 177479575
N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide
CID 134842101
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
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
CID 134959549
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
CID 159282421
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide?
The IUPAC name of N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide (CID 146680190) is N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide is C=C[C@H]1CN2CCC1CC2[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccnc2ccccc12.
What is the InChIKey of N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide?
The InChIKey is RNPQJTUCXSVJMB-SFLHUJAASA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-2-19-18-32-16-13-21(19)17-25(32)28(23-12-15-29-24-10-4-3-9-22(23)24)31-35(33,34)26-11-5-7-20-8-6-14-30-27(20)26/h2-12,14-15,19,21,25,28,31H,1,13,16-18H2/t19-,21?,25?,28-/m0/s1.
What are the key properties of N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide?
N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide has a molecular weight of 484.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 146680190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).