[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

C29H44N3O3S+ — CID 134847671

IUPAC[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
SMILESCCCCSCCC1C[NH+]2CCC1CC2C(OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H43N3O3S/c1-6-7-15-36-16-12-21-19-32-14-11-20(21)17-26(32)27(35-28(33)31-29(2,3)4)23-10-13-30-25-9-8-22(34-5)18-24(23)25/h8-10,13,18,20-21,26-27H,6-7,11-12,14-17,19H2,1-5H3,(H,31,33)/p+1
InChIKeyIHEOTNFTRGDJDM-UHFFFAOYSA-O
MW514.76 g/mol
LogP5.03
Rot. Bonds10

About [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (PubChem CID 134847671) has the molecular formula C29H44N3O3S+ and a molecular weight of 514.76 g/mol. Its IUPAC name is [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
PubChem CID134847671
Molecular FormulaC29H44N3O3S+
Molecular Weight514.76 g/mol
Exact Mass514.31
IUPAC Name[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
SMILESCCCCSCCC1C[NH+]2CCC1CC2C(OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H43N3O3S/c1-6-7-15-36-16-12-21-19-32-14-11-20(21)17-26(32)27(35-28(33)31-29(2,3)4)23-10-13-30-25-9-8-22(34-5)18-24(23)25/h8-10,13,18,20-21,26-27H,6-7,11-12,14-17,19H2,1-5H3,(H,31,33)/p+1
InChIKeyIHEOTNFTRGDJDM-UHFFFAOYSA-O
XLogP5.03
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[(2R,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 18390025
[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium
CID 134939729
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979
[(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 122402181
[(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] benzoate
CID 18390430
4-[(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939609
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610
[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891364
3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70176951
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
CID 102377969

Frequently Asked Questions

What is the IUPAC name of [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The IUPAC name of [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (CID 134847671) is [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.
What is the SMILES notation for [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The canonical SMILES for [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is CCCCSCCC1C[NH+]2CCC1CC2C(OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The InChIKey is IHEOTNFTRGDJDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H43N3O3S/c1-6-7-15-36-16-12-21-19-32-14-11-20(21)17-26(32)27(35-28(33)31-29(2,3)4)23-10-13-30-25-9-8-22(34-5)18-24(23)25/h8-10,13,18,20-21,26-27H,6-7,11-12,14-17,19H2,1-5H3,(H,31,33)/p+1.
What are the key properties of [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate has a molecular weight of 514.76 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is sourced from PubChem (CID 134847671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).