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

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

Launch Full Analysis

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).