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

C24H28N2O4 — CID 154685141

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H28N2O4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(27)13-24(14-20(23)28)7-9-26(10-8-24)21(29)15-25-30-4/h11-12,15,23H,7-10,13-14H2,1-4H3/b25-15+
InChIKeyUAGIVKCHXTXTPK-MFKUBSTISA-N
MW408.50 g/mol
LogP2.93
Rot. Bonds3

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154685141) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154685141
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H28N2O4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(27)13-24(14-20(23)28)7-9-26(10-8-24)21(29)15-25-30-4/h11-12,15,23H,7-10,13-14H2,1-4H3/b25-15+
InChIKeyUAGIVKCHXTXTPK-MFKUBSTISA-N
XLogP2.93
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.93
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-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 154685141) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-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-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OC)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is UAGIVKCHXTXTPK-MFKUBSTISA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(27)13-24(14-20(23)28)7-9-26(10-8-24)21(29)15-25-30-4/h11-12,15,23H,7-10,13-14H2,1-4H3/b25-15+.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 408.50 g/mol, XLogP of 2.93, 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-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154685141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).