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

C25H30N2O4 — CID 154680007

IUPAC2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)24(31)23(30)26(4)5/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyADTZBQJGBMOMBW-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.39
Rot. Bonds1

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

2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 154680007) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID154680007
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30N2O4/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)24(31)23(30)26(4)5/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyADTZBQJGBMOMBW-UHFFFAOYSA-N
XLogP2.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 154680007) is 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N(C)C)CC3)CC2=O)c(C)c1.
What is the InChIKey of 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is ADTZBQJGBMOMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)24(31)23(30)26(4)5/h12-13,22H,8-11,14-15H2,1-5H3.
What are the key properties of 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 422.53 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 154680007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).