N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide

C80H110Br2N6O12+2 — CID 159552583

IUPACN-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide
SMILESBr.Br.C[C@@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.C[C@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1
InChIInChI=1S/2C40H53N3O6.2BrH/c2*1-29(41-24-38(46)33-15-16-37(45)36(23-33)42-28-44)31-13-11-30(12-14-31)26-48-22-21-43-19-17-32(18-20-43)39(25-43)49-27-40(47,35-9-5-6-10-35)34-7-3-2-4-8-34;;/h2*2-4,7-8,11-16,23,28-29,32,35,38-39,41,46-47H,5-6,9-10,17-22,24-27H2,1H3,(H-,42,44,45);2*1H/p+2/t29-,32?,38+,39+,40-,43?;29-,32?,38-,39-,40+,43?;;/m10../s1
InChIKeyXKCBJNUVWWUDCE-XCXLHDHLSA-P
MW1507.60 g/mol
LogP12.29
Rot. Bonds34

About N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide

N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide (PubChem CID 159552583) has the molecular formula C80H110Br2N6O12+2 and a molecular weight of 1507.60 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide
PubChem CID159552583
Molecular FormulaC80H110Br2N6O12+2
Molecular Weight1507.60 g/mol
Exact Mass1504.65
IUPAC NameN-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide
SMILESBr.Br.C[C@@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.C[C@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1
InChIInChI=1S/2C40H53N3O6.2BrH/c2*1-29(41-24-38(46)33-15-16-37(45)36(23-33)42-28-44)31-13-11-30(12-14-31)26-48-22-21-43-19-17-32(18-20-43)39(25-43)49-27-40(47,35-9-5-6-10-35)34-7-3-2-4-8-34;;/h2*2-4,7-8,11-16,23,28-29,32,35,38-39,41,46-47H,5-6,9-10,17-22,24-27H2,1H3,(H-,42,44,45);2*1H/p+2/t29-,32?,38+,39+,40-,43?;29-,32?,38-,39-,40+,43?;;/m10../s1
InChIKeyXKCBJNUVWWUDCE-XCXLHDHLSA-P
XLogP12.29
TPSA240.56 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001507.60
LogP ≤ 512.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide with MolForge

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Related Compounds

N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 160676195
N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
CID 161442430
N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 158333062
N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
CID 158009363
N-[5-[(1R)-2-[11-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]undecylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 153305640
N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 153305547
N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide
CID 153305532
4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 159834144
N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 153305657
N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide
CID 157142000
5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
CID 161070270
4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 158989791

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide?
The IUPAC name of N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide (CID 159552583) is N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide.
What is the SMILES notation for N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide?
The canonical SMILES for N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide is Br.Br.C[C@@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.C[C@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(COCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.
What is the InChIKey of N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide?
The InChIKey is XKCBJNUVWWUDCE-XCXLHDHLSA-P. The full InChI is InChI=1S/2C40H53N3O6.2BrH/c2*1-29(41-24-38(46)33-15-16-37(45)36(23-33)42-28-44)31-13-11-30(12-14-31)26-48-22-21-43-19-17-32(18-20-43)39(25-43)49-27-40(47,35-9-5-6-10-35)34-7-3-2-4-8-34;;/h2*2-4,7-8,11-16,23,28-29,32,35,38-39,41,46-47H,5-6,9-10,17-22,24-27H2,1H3,(H-,42,44,45);2*1H/p+2/t29-,32?,38+,39+,40-,43?;29-,32?,38-,39-,40+,43?;;/m10../s1.
What are the key properties of N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide?
N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide has a molecular weight of 1507.60 g/mol, XLogP of 12.29, 34 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[(1S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;N-[5-[(1R)-2-[[(1R)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrobromide is sourced from PubChem (CID 159552583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).