N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide

C26H28N2O4 — CID 155592120

IUPACN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)c4cnco4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H28N2O4/c1-4-5-18-10-16(2)23(17(3)11-18)24-20(29)12-26(13-21(24)30)8-6-19(7-9-26)28-25(31)22-14-27-15-32-22/h10-11,14-15,19,24H,6-9,12-13H2,1-3H3,(H,28,31)
InChIKeyKTEVTTBRZDAYRR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.04
Rot. Bonds3

About N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide

N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide (PubChem CID 155592120) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide
PubChem CID155592120
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)c4cnco4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H28N2O4/c1-4-5-18-10-16(2)23(17(3)11-18)24-20(29)12-26(13-21(24)30)8-6-19(7-9-26)28-25(31)22-14-27-15-32-22/h10-11,14-15,19,24H,6-9,12-13H2,1-3H3,(H,28,31)
InChIKeyKTEVTTBRZDAYRR-UHFFFAOYSA-N
XLogP4.04
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide (CID 155592120) is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)c4cnco4)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is KTEVTTBRZDAYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-5-18-10-16(2)23(17(3)11-18)24-20(29)12-26(13-21(24)30)8-6-19(7-9-26)28-25(31)22-14-27-15-32-22/h10-11,14-15,19,24H,6-9,12-13H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide?
N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155592120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).