[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid

C39H50N4O6S — CID 71257197

IUPAC[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
SMILESO=C(O)NC(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)(c1cccs1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C39H50N4O6S/c44-33-15-13-30(31-14-16-36(46)41-37(31)33)34(45)25-40-19-6-4-2-1-3-5-7-22-49-29-11-8-10-28(24-29)39(42-38(47)48,35-12-9-23-50-35)32-26-43-20-17-27(32)18-21-43/h8-16,23-24,27,32,34,40,42,44-45H,1-7,17-22,25-26H2,(H,41,46)(H,47,48)/t32-,34-,39?/m0/s1
InChIKeyJBQKMCOOWXXCFV-LSWVRQDWSA-N
MW702.92 g/mol
LogP6.58
Rot. Bonds18

About [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid

[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid (PubChem CID 71257197) has the molecular formula C39H50N4O6S and a molecular weight of 702.92 g/mol. Its IUPAC name is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid.

Molecular Properties

Compound Name[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
PubChem CID71257197
Molecular FormulaC39H50N4O6S
Molecular Weight702.92 g/mol
Exact Mass702.35
IUPAC Name[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
SMILESO=C(O)NC(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)(c1cccs1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C39H50N4O6S/c44-33-15-13-30(31-14-16-36(46)41-37(31)33)34(45)25-40-19-6-4-2-1-3-5-7-22-49-29-11-8-10-28(24-29)39(42-38(47)48,35-12-9-23-50-35)32-26-43-20-17-27(32)18-21-43/h8-16,23-24,27,32,34,40,42,44-45H,1-7,17-22,25-26H2,(H,41,46)(H,47,48)/t32-,34-,39?/m0/s1
InChIKeyJBQKMCOOWXXCFV-LSWVRQDWSA-N
XLogP6.58
TPSA147.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid with MolForge

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Related Compounds

[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
CID 71256975
[1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid
CID 71256659
[(1-benzylpiperidin-4-yl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256892
2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid
CID 175046836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455630
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256781
[(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid
CID 71256746
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71256756
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
[[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
CID 118364089
[(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
CID 71257112
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid
CID 71257277

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?
The IUPAC name of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid (CID 71257197) is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid.
What is the SMILES notation for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?
The canonical SMILES for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid is O=C(O)NC(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)(c1cccs1)[C@H]1CN2CCC1CC2.
What is the InChIKey of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?
The InChIKey is JBQKMCOOWXXCFV-LSWVRQDWSA-N. The full InChI is InChI=1S/C39H50N4O6S/c44-33-15-13-30(31-14-16-36(46)41-37(31)33)34(45)25-40-19-6-4-2-1-3-5-7-22-49-29-11-8-10-28(24-29)39(42-38(47)48,35-12-9-23-50-35)32-26-43-20-17-27(32)18-21-43/h8-16,23-24,27,32,34,40,42,44-45H,1-7,17-22,25-26H2,(H,41,46)(H,47,48)/t32-,34-,39?/m0/s1.
What are the key properties of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?
[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid has a molecular weight of 702.92 g/mol, XLogP of 6.58, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid is sourced from PubChem (CID 71257197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).