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

C25H30N2O5 — CID 154680000

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

2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N-methoxy-N-methyl-2-oxoacetamide (PubChem CID 154680000) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 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-methoxy-N-methyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N-methoxy-N-methyl-2-oxoacetamide
• PubChem CID: 154680000
• Molecular Formula: C25H30N2O5
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.22
• IUPAC Name: 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N-methoxy-N-methyl-2-oxoacetamide
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N(C)OC)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C25H30N2O5/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)32-5/h12-13,22H,8-11,14-15H2,1-5H3
• InChIKey: AWJALHQYCAKTBT-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-methoxy-N-methyl-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-methoxy-N-methyl-2-oxoacetamide (CID 154680000) is 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N-methoxy-N-methyl-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-methoxy-N-methyl-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-methoxy-N-methyl-2-oxoacetamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N(C)OC)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-methoxy-N-methyl-2-oxoacetamide?

The InChIKey is AWJALHQYCAKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/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)32-5/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-methoxy-N-methyl-2-oxoacetamide?

2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-N-methoxy-N-methyl-2-oxoacetamide has a molecular weight of 438.52 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxy-N-methyl-2-oxoacetamide is sourced from PubChem (CID 154680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).