(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium

C51H66I3N8O3S4V — CID 157407233

IUPAC(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium
SMILESC.C=CC1CN2CCC1C[C@H]2[C@@H](N)c1ccnc2ccccc12.C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccn1)c1ccnc2ccccc12.I[V](I)I.O=C(O)c1ccccn1.S.S.S.S
InChIInChI=1S/C25H26N4O.C19H23N3.C6H5NO2.CH4.3HI.4H2S.V/c1-2-17-16-29-14-11-18(17)15-23(29)24(28-25(30)22-9-5-6-12-26-22)20-10-13-27-21-8-4-3-7-19(20)21;1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;8-6(9)5-3-1-2-4-7-5;;;;;;;;;/h2-10,12-13,17-18,23-24H,1,11,14-16H2,(H,28,30);2-7,9,13-14,18-19H,1,8,10-12,20H2;1-4H,(H,8,9);1H4;3*1H;4*1H2;/q;;;;;;;;;;;+3/p-3/t17?,18?,23-,24-;13?,14?,18-,19-;;;;;;;;;;/m00........../s1
InChIKeyBNWCUGIKQWWSLZ-ROMBUOBESA-K
MW1399.07 g/mol
LogP11.65
Rot. Bonds9

About (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium

(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium (PubChem CID 157407233) has the molecular formula C51H66I3N8O3S4V and a molecular weight of 1399.07 g/mol. Its IUPAC name is (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium.

Molecular Properties

Compound Name(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium
PubChem CID157407233
Molecular FormulaC51H66I3N8O3S4V
Molecular Weight1399.07 g/mol
Exact Mass1398.07
IUPAC Name(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium
SMILESC.C=CC1CN2CCC1C[C@H]2[C@@H](N)c1ccnc2ccccc12.C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccn1)c1ccnc2ccccc12.I[V](I)I.O=C(O)c1ccccn1.S.S.S.S
InChIInChI=1S/C25H26N4O.C19H23N3.C6H5NO2.CH4.3HI.4H2S.V/c1-2-17-16-29-14-11-18(17)15-23(29)24(28-25(30)22-9-5-6-12-26-22)20-10-13-27-21-8-4-3-7-19(20)21;1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;8-6(9)5-3-1-2-4-7-5;;;;;;;;;/h2-10,12-13,17-18,23-24H,1,11,14-16H2,(H,28,30);2-7,9,13-14,18-19H,1,8,10-12,20H2;1-4H,(H,8,9);1H4;3*1H;4*1H2;/q;;;;;;;;;;;+3/p-3/t17?,18?,23-,24-;13?,14?,18-,19-;;;;;;;;;;/m00........../s1
InChIKeyBNWCUGIKQWWSLZ-ROMBUOBESA-K
XLogP11.65
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.07
LogP ≤ 511.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium with MolForge

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Related Compounds

3-[4-[[4-(1-Cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 44215520
3-(1-{4-[4-((S)-1-Cyclohexyl-ethylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazin-1-yl}-methanoyl)-pyrazine-2-carboxylic Acid
CID 10121603
3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 10282194
N-cyclohexyl-N-methyl-1,6-naphthyridine-2-carboxamide;1,6-naphthyridine-2-carboxylic acid
CID 69986290
Bis(2-(4-tert-butylbenzene-6-id-1-yl)quinoline);5-ethenylpyridine-2-carboxylic acid;iridium
CID 87385784
5-[2-[2-[Acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 151960527
8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine
CID 157228091
Azane;benzoic acid;2-cyclohexylacetic acid;cyclohexylcarbamic acid;hexylcarbamic acid;octanoic acid;tetrakis(phenanthridine);4-phenylbutanoic acid;2-phenylethylcarbamic acid;platinum;3,3,5,5-tetramethylhexanoic acid
CID 157321056
1-Methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
CID 157324996
(R)-2-methyl-N-[1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropyl]propane-2-sulfinamide;5-methylpyridine-2-carboxylic acid;(5-methyl-2-pyridinyl)-piperidin-1-ylmethanone;1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropan-1-amine;1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropan-1-one
CID 157442062
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
carbanide;N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-methylpyridin-1-ium-2-carboxamide;sulfane
CID 157648938

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium?
The IUPAC name of (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium (CID 157407233) is (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium.
What is the SMILES notation for (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium?
The canonical SMILES for (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium is C.C=CC1CN2CCC1C[C@H]2[C@@H](N)c1ccnc2ccccc12.C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1ccccn1)c1ccnc2ccccc12.I[V](I)I.O=C(O)c1ccccn1.S.S.S.S.
What is the InChIKey of (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium?
The InChIKey is BNWCUGIKQWWSLZ-ROMBUOBESA-K. The full InChI is InChI=1S/C25H26N4O.C19H23N3.C6H5NO2.CH4.3HI.4H2S.V/c1-2-17-16-29-14-11-18(17)15-23(29)24(28-25(30)22-9-5-6-12-26-22)20-10-13-27-21-8-4-3-7-19(20)21;1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;8-6(9)5-3-1-2-4-7-5;;;;;;;;;/h2-10,12-13,17-18,23-24H,1,11,14-16H2,(H,28,30);2-7,9,13-14,18-19H,1,8,10-12,20H2;1-4H,(H,8,9);1H4;3*1H;4*1H2;/q;;;;;;;;;;;+3/p-3/t17?,18?,23-,24-;13?,14?,18-,19-;;;;;;;;;;/m00........../s1.
What are the key properties of (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium?
(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium has a molecular weight of 1399.07 g/mol, XLogP of 11.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid;sulfane;triiodovanadium is sourced from PubChem (CID 157407233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).