3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C24H26N2O3 — CID 46276226

IUPAC3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C24H26N2O3/c1-17-21(24(29-23(17)28)12-4-2-3-5-13-24)22(27)26-20-8-6-18(7-9-20)16-19-10-14-25-15-11-19/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,26,27)
InChIKeyZRQSDNDEZBHHAW-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.58
Rot. Bonds4

About 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 46276226) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID46276226
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C24H26N2O3/c1-17-21(24(29-23(17)28)12-4-2-3-5-13-24)22(27)26-20-8-6-18(7-9-20)16-19-10-14-25-15-11-19/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,26,27)
InChIKeyZRQSDNDEZBHHAW-UHFFFAOYSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 46276226) is 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCCCCC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is ZRQSDNDEZBHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-17-21(24(29-23(17)28)12-4-2-3-5-13-24)22(27)26-20-8-6-18(7-9-20)16-19-10-14-25-15-11-19/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,26,27).
What are the key properties of 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 46276226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).