[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane

C50H58N2O4 — CID 54528711

IUPAC[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane
SMILESCc1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1.OC(O)c1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H29NO3.C25H29NO/c27-25(28)22-10-4-19(5-11-22)2-3-20-8-14-24(15-9-20)29-17-1-16-26-18-21-6-12-23(26)13-7-21;1-20-3-5-21(6-4-20)7-8-22-11-15-25(16-12-22)27-18-2-17-26-19-23-9-13-24(26)14-10-23/h4-5,8-11,14-15,21,23,25,27-28H,1,6-7,12-13,16-18H2;3-6,11-12,15-16,23-24H,2,9-10,13-14,17-19H2,1H3
InChIKeyYUYZCUAKZMUGEZ-UHFFFAOYSA-N
MW751.02 g/mol
LogP8.75
Rot. Bonds11

About [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane

[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane (PubChem CID 54528711) has the molecular formula C50H58N2O4 and a molecular weight of 751.02 g/mol. Its IUPAC name is [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane
PubChem CID54528711
Molecular FormulaC50H58N2O4
Molecular Weight751.02 g/mol
Exact Mass750.44
IUPAC Name[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane
SMILESCc1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1.OC(O)c1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H29NO3.C25H29NO/c27-25(28)22-10-4-19(5-11-22)2-3-20-8-14-24(15-9-20)29-17-1-16-26-18-21-6-12-23(26)13-7-21;1-20-3-5-21(6-4-20)7-8-22-11-15-25(16-12-22)27-18-2-17-26-19-23-9-13-24(26)14-10-23/h4-5,8-11,14-15,21,23,25,27-28H,1,6-7,12-13,16-18H2;3-6,11-12,15-16,23-24H,2,9-10,13-14,17-19H2,1H3
InChIKeyYUYZCUAKZMUGEZ-UHFFFAOYSA-N
XLogP8.75
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.02
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 110899985
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
cyclopentane;[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-phenylmethanol
CID 144757762
3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(4-methylphenyl)propan-1-amine
CID 62617406
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133121376
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline
CID 54980569
7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane
CID 82246475
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane?
The IUPAC name of [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane (CID 54528711) is [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane?
The canonical SMILES for [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane is Cc1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1.OC(O)c1ccc(C#Cc2ccc(OCCCN3CC4CCC3CC4)cc2)cc1.
What is the InChIKey of [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane?
The InChIKey is YUYZCUAKZMUGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3.C25H29NO/c27-25(28)22-10-4-19(5-11-22)2-3-20-8-14-24(15-9-20)29-17-1-16-26-18-21-6-12-23(26)13-7-21;1-20-3-5-21(6-4-20)7-8-22-11-15-25(16-12-22)27-18-2-17-26-19-23-9-13-24(26)14-10-23/h4-5,8-11,14-15,21,23,25,27-28H,1,6-7,12-13,16-18H2;3-6,11-12,15-16,23-24H,2,9-10,13-14,17-19H2,1H3.
What are the key properties of [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane?
[4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane has a molecular weight of 751.02 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]phenyl]ethynyl]phenyl]methanediol;2-[3-[4-[2-(4-methylphenyl)ethynyl]phenoxy]propyl]-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 54528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).