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

C40H62N3O5+ — CID 153305640

IUPACN-[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
SMILESO=CNc1cc([C@@H](O)CNCCCCCCCCCCC[N+]23CCC(CC2)[C@@H](OCC(O)(c2ccccc2)C2CCCC2)C3)ccc1O
InChIInChI=1S/C40H61N3O5/c44-31-42-36-27-33(19-20-37(36)45)38(46)28-41-23-13-6-4-2-1-3-5-7-14-24-43-25-21-32(22-26-43)39(29-43)48-30-40(47,35-17-11-12-18-35)34-15-9-8-10-16-34/h8-10,15-16,19-20,27,31-32,35,38-39,41,46-47H,1-7,11-14,17-18,21-26,28-30H2,(H-,42,44,45)/p+1/t32?,38-,39-,40?,43?/m0/s1
InChIKeyIWDLQVMFAIHWKA-AVTXOIJNSA-O
MW664.95 g/mol
LogP6.80
Rot. Bonds22

About 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

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 (PubChem CID 153305640) has the molecular formula C40H62N3O5+ and a molecular weight of 664.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153305640
Molecular FormulaC40H62N3O5+
Molecular Weight664.95 g/mol
Exact Mass664.47
IUPAC NameN-[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
SMILESO=CNc1cc([C@@H](O)CNCCCCCCCCCCC[N+]23CCC(CC2)[C@@H](OCC(O)(c2ccccc2)C2CCCC2)C3)ccc1O
InChIInChI=1S/C40H61N3O5/c44-31-42-36-27-33(19-20-37(36)45)38(46)28-41-23-13-6-4-2-1-3-5-7-14-24-43-25-21-32(22-26-43)39(29-43)48-30-40(47,35-17-11-12-18-35)34-15-9-8-10-16-34/h8-10,15-16,19-20,27,31-32,35,38-39,41,46-47H,1-7,11-14,17-18,21-26,28-30H2,(H-,42,44,45)/p+1/t32?,38-,39-,40?,43?/m0/s1
InChIKeyIWDLQVMFAIHWKA-AVTXOIJNSA-O
XLogP6.80
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.95
LogP ≤ 56.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[11-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]undecylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[[(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
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-[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
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
4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
CID 158987320
4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
CID 158896505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CNc1cc([C@@H](O)CNCCCCCCCCCCC[N+]23CCC(CC2)[C@@H](OCC(O)(c2ccccc2)C2CCCC2)C3)ccc1O.
What is the InChIKey of 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?
The InChIKey is IWDLQVMFAIHWKA-AVTXOIJNSA-O. The full InChI is InChI=1S/C40H61N3O5/c44-31-42-36-27-33(19-20-37(36)45)38(46)28-41-23-13-6-4-2-1-3-5-7-14-24-43-25-21-32(22-26-43)39(29-43)48-30-40(47,35-17-11-12-18-35)34-15-9-8-10-16-34/h8-10,15-16,19-20,27,31-32,35,38-39,41,46-47H,1-7,11-14,17-18,21-26,28-30H2,(H-,42,44,45)/p+1/t32?,38-,39-,40?,43?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.95 g/mol, XLogP of 6.80, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153305640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).