3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide

C22H27N5O5 — CID 166329098

IUPAC3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)/C=C/c2cnc(C)[nH]c2=O)on1
InChIInChI=1S/C22H27N5O5/c1-14-9-18(32-26-14)21(30)24-12-17-10-22(5-7-31-8-6-22)13-27(17)19(28)4-3-16-11-23-15(2)25-20(16)29/h3-4,9,11,17H,5-8,10,12-13H2,1-2H3,(H,24,30)(H,23,25,29)/b4-3+
InChIKeyXJKGLJSXWXQXJH-ONEGZZNKSA-N
MW441.49 g/mol
LogP1.22
Rot. Bonds5

About 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide

3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 166329098) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID166329098
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)/C=C/c2cnc(C)[nH]c2=O)on1
InChIInChI=1S/C22H27N5O5/c1-14-9-18(32-26-14)21(30)24-12-17-10-22(5-7-31-8-6-22)13-27(17)19(28)4-3-16-11-23-15(2)25-20(16)29/h3-4,9,11,17H,5-8,10,12-13H2,1-2H3,(H,24,30)(H,23,25,29)/b4-3+
InChIKeyXJKGLJSXWXQXJH-ONEGZZNKSA-N
XLogP1.22
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide (CID 166329098) is 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)/C=C/c2cnc(C)[nH]c2=O)on1.
What is the InChIKey of 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is XJKGLJSXWXQXJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-14-9-18(32-26-14)21(30)24-12-17-10-22(5-7-31-8-6-22)13-27(17)19(28)4-3-16-11-23-15(2)25-20(16)29/h3-4,9,11,17H,5-8,10,12-13H2,1-2H3,(H,24,30)(H,23,25,29)/b4-3+.
What are the key properties of 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide?
3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166329098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).