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

C28H36N2O4 — CID 154685122

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C(=N\OC)C(C)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C28H36N2O4/c1-8-9-20-14-18(2)23(19(3)15-20)24-21(31)16-28(17-22(24)32)10-12-30(13-11-28)26(33)25(29-34-7)27(4,5)6/h14-15,24H,10-13,16-17H2,1-7H3/b29-25+
InChIKeyVGOAXYNCHMROKZ-XLVZBRSZSA-N
MW464.61 g/mol
LogP4.35
Rot. Bonds3

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154685122) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154685122
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C(=N\OC)C(C)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C28H36N2O4/c1-8-9-20-14-18(2)23(19(3)15-20)24-21(31)16-28(17-22(24)32)10-12-30(13-11-28)26(33)25(29-34-7)27(4,5)6/h14-15,24H,10-13,16-17H2,1-7H3/b29-25+
InChIKeyVGOAXYNCHMROKZ-XLVZBRSZSA-N
XLogP4.35
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 154685122) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C(=N\OC)C(C)(C)C)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is VGOAXYNCHMROKZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-8-9-20-14-18(2)23(19(3)15-20)24-21(31)16-28(17-22(24)32)10-12-30(13-11-28)26(33)25(29-34-7)27(4,5)6/h14-15,24H,10-13,16-17H2,1-7H3/b29-25+.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 464.61 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 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-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154685122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).