4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C32H33N3O3 — CID 3793386

IUPAC4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2
InChIInChI=1S/C32H33N3O3/c36-30(12-7-21-38-29-10-5-2-6-11-29)34-18-15-32(16-19-34)17-20-35(25-32)31(37)28-22-27(23-33-24-28)14-13-26-8-3-1-4-9-26/h1-6,8-11,22-24H,7,12,15-21,25H2
InChIKeyQQQXDQXXXOQCIO-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.80
Rot. Bonds6

About 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one

4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 3793386) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one
PubChem CID3793386
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2
InChIInChI=1S/C32H33N3O3/c36-30(12-7-21-38-29-10-5-2-6-11-29)34-18-15-32(16-19-34)17-20-35(25-32)31(37)28-22-27(23-33-24-28)14-13-26-8-3-1-4-9-26/h1-6,8-11,22-24H,7,12,15-21,25H2
InChIKeyQQQXDQXXXOQCIO-UHFFFAOYSA-N
XLogP4.80
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3644025
1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
CID 3755325
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
[(5R)-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]-pyridazin-4-ylmethanone
CID 97483411
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110814012
1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one
CID 3767502
N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3842939

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 3793386) is 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cncc(C#Cc3ccccc3)c1)C2.
What is the InChIKey of 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The InChIKey is QQQXDQXXXOQCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c36-30(12-7-21-38-29-10-5-2-6-11-29)34-18-15-32(16-19-34)17-20-35(25-32)31(37)28-22-27(23-33-24-28)14-13-26-8-3-1-4-9-26/h1-6,8-11,22-24H,7,12,15-21,25H2.
What are the key properties of 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 507.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 3793386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).