9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione

C23H26N2O4 — CID 154685140

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154685140) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

• Compound Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
• PubChem CID: 154685140
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/O)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C23H26N2O4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(26)12-23(13-19(22)27)6-8-25(9-7-23)20(28)14-24-29/h10-11,14,22,29H,6-9,12-13H2,1-3H3/b24-14+
• InChIKey: ZNFAUEMDVVPIHG-ZVHZXABRSA-N
• XLogP: 2.76
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?

The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 154685140) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione.

What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?

The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/O)CC3)CC2=O)c(C)c1.

What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?

The InChIKey is ZNFAUEMDVVPIHG-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(26)12-23(13-19(22)27)6-8-25(9-7-23)20(28)14-24-29/h10-11,14,22,29H,6-9,12-13H2,1-3H3/b24-14+.

What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 394.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154685140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).