8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C29H33N5O2 — CID 123558358

IUPAC8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC#CCCc1ncc(-c2ccc(Oc3cnn(C)c3)cc2)c(N2CCC3(CCNC3=O)CC2)c1CC
InChIInChI=1S/C29H33N5O2/c1-4-6-7-26-24(5-2)27(34-16-13-29(14-17-34)12-15-30-28(29)35)25(19-31-26)21-8-10-22(11-9-21)36-23-18-32-33(3)20-23/h1,8-11,18-20H,5-7,12-17H2,2-3H3,(H,30,35)
InChIKeyYKNXDLUEPHHTLV-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.51
Rot. Bonds7

About 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 123558358) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID123558358
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC#CCCc1ncc(-c2ccc(Oc3cnn(C)c3)cc2)c(N2CCC3(CCNC3=O)CC2)c1CC
InChIInChI=1S/C29H33N5O2/c1-4-6-7-26-24(5-2)27(34-16-13-29(14-17-34)12-15-30-28(29)35)25(19-31-26)21-8-10-22(11-9-21)36-23-18-32-33(3)20-23/h1,8-11,18-20H,5-7,12-17H2,2-3H3,(H,30,35)
InChIKeyYKNXDLUEPHHTLV-UHFFFAOYSA-N
XLogP4.51
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide
CID 24791778
1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide
CID 24791328
1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(3-pyridyloxy)phenyl]isonipecotamide
CID 24792114
N-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]-2-pyrazolo[1,5-a]pyridin-3-ylacetamide
CID 56961047
N-[4-[[2-(2-aminoethenyl)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide
CID 173725644
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 56075075
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]acetamide
CID 56075191
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
CID 56313219
3-[1-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 56602851
N-[(2S)-1-[4-(6-ethoxypyrazolo[1,5-a]pyridin-2-yl)phenoxy]propan-2-yl]acetamide
CID 67777918
(5R)-5-methyl-5-[[5-[4-(1H-pyrazol-5-yl)phenoxy]-2-pyridinyl]oxy]piperidin-2-one
CID 71235373
(5S)-5-methyl-5-[[5-[4-(1H-pyrazol-5-yl)phenoxy]-2-pyridinyl]oxy]piperidin-2-one
CID 90323212

Frequently Asked Questions

What is the IUPAC name of 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 123558358) is 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is C#CCCc1ncc(-c2ccc(Oc3cnn(C)c3)cc2)c(N2CCC3(CCNC3=O)CC2)c1CC.
What is the InChIKey of 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YKNXDLUEPHHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-4-6-7-26-24(5-2)27(34-16-13-29(14-17-34)12-15-30-28(29)35)25(19-31-26)21-8-10-22(11-9-21)36-23-18-32-33(3)20-23/h1,8-11,18-20H,5-7,12-17H2,2-3H3,(H,30,35).
What are the key properties of 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 483.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-but-3-ynyl-3-ethyl-5-[4-(1-methylpyrazol-4-yl)oxyphenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 123558358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).