4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide

C25H30N2O4 — CID 157372914

IUPAC4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(N)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(28)14-25(15-20(24)29)8-10-27(11-9-25)22(31)7-6-21(26)30/h12-13,24H,6-11,14-15H2,1-3H3,(H2,26,30)
InChIKeyBJZAQFFPRNXLQF-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.56
Rot. Bonds4

About 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide

4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide (PubChem CID 157372914) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
PubChem CID157372914
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(N)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(28)14-25(15-20(24)29)8-10-27(11-9-25)22(31)7-6-21(26)30/h12-13,24H,6-11,14-15H2,1-3H3,(H2,26,30)
InChIKeyBJZAQFFPRNXLQF-UHFFFAOYSA-N
XLogP2.56
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide 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 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide?
The IUPAC name of 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide (CID 157372914) is 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide?
The canonical SMILES for 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(N)=O)CC3)CC2=O)c(C)c1.
What is the InChIKey of 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide?
The InChIKey is BJZAQFFPRNXLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(28)14-25(15-20(24)29)8-10-27(11-9-25)22(31)7-6-21(26)30/h12-13,24H,6-11,14-15H2,1-3H3,(H2,26,30).
What are the key properties of 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide?
4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide has a molecular weight of 422.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide is sourced from PubChem (CID 157372914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).