4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid

C66H115N3O4 — CID 90746397

IUPAC4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(C2=CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C66H115N3O4/c67-60-61-49-51-62(52-50-61)63-59-66(73-68-63)55-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-57-69(58-56-66)64(70)53-54-65(71)72/h49-52,59,68H,1-48,53-58H2,(H,71,72)
InChIKeyIMXHRQHPSHRCRP-UHFFFAOYSA-N
MW1014.66 g/mol
LogP20.38
Rot. Bonds4

About 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid

4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid (PubChem CID 90746397) has the molecular formula C66H115N3O4 and a molecular weight of 1014.66 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid
PubChem CID90746397
Molecular FormulaC66H115N3O4
Molecular Weight1014.66 g/mol
Exact Mass1013.89
IUPAC Name4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(C2=CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C66H115N3O4/c67-60-61-49-51-62(52-50-61)63-59-66(73-68-63)55-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-57-69(58-56-66)64(70)53-54-65(71)72/h49-52,59,68H,1-48,53-58H2,(H,71,72)
InChIKeyIMXHRQHPSHRCRP-UHFFFAOYSA-N
XLogP20.38
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.66
LogP ≤ 520.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone
CID 91428603
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile
CID 131703347
6-[(3-oxo-3-piperidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 112685210
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194
4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-(4-oxo-4-piperazin-1-ylbutyl)benzonitrile
CID 83927436
4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720845
2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid (CID 90746397) is 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid is N#Cc1ccc(C2=CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)CCC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid?
The InChIKey is IMXHRQHPSHRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H115N3O4/c67-60-61-49-51-62(52-50-61)63-59-66(73-68-63)55-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-57-69(58-56-66)64(70)53-54-65(71)72/h49-52,59,68H,1-48,53-58H2,(H,71,72).
What are the key properties of 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid?
4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid has a molecular weight of 1014.66 g/mol, XLogP of 20.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90746397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).