8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one

C24H26N4O2 — CID 143744567

IUPAC8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one
SMILESC=C1C=CC(c2cn(C3CCC4(CCOC4=O)CC3)nc2-c2ccccn2)=CN1C
InChIInChI=1S/C24H26N4O2/c1-17-6-7-18(15-27(17)2)20-16-28(26-22(20)21-5-3-4-13-25-21)19-8-10-24(11-9-19)12-14-30-23(24)29/h3-7,13,15-16,19H,1,8-12,14H2,2H3
InChIKeyVQHXFDZHMDPEGY-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.35
Rot. Bonds3

About 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one

8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 143744567) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one
PubChem CID143744567
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one
SMILESC=C1C=CC(c2cn(C3CCC4(CCOC4=O)CC3)nc2-c2ccccn2)=CN1C
InChIInChI=1S/C24H26N4O2/c1-17-6-7-18(15-27(17)2)20-16-28(26-22(20)21-5-3-4-13-25-21)19-8-10-24(11-9-19)12-14-30-23(24)29/h3-7,13,15-16,19H,1,8-12,14H2,2H3
InChIKeyVQHXFDZHMDPEGY-UHFFFAOYSA-N
XLogP4.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one (CID 143744567) is 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one is C=C1C=CC(c2cn(C3CCC4(CCOC4=O)CC3)nc2-c2ccccn2)=CN1C.
What is the InChIKey of 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is VQHXFDZHMDPEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-6-7-18(15-27(17)2)20-16-28(26-22(20)21-5-3-4-13-25-21)19-8-10-24(11-9-19)12-14-30-23(24)29/h3-7,13,15-16,19H,1,8-12,14H2,2H3.
What are the key properties of 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one?
8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 143744567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).