2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile

C25H27N3O4 — CID 154685149

IUPAC2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OCC#N)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H27N3O4/c1-4-5-19-12-17(2)23(18(3)13-19)24-20(29)14-25(15-21(24)30)6-9-28(10-7-25)22(31)16-27-32-11-8-26/h12-13,16,24H,6-7,9-11,14-15H2,1-3H3/b27-16+
InChIKeyIJRYQNFTAMPIGM-JVWAILMASA-N
MW433.51 g/mol
LogP2.83
Rot. Bonds4

About 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile

2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile (PubChem CID 154685149) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile.

Molecular Properties

Compound Name2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile
PubChem CID154685149
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OCC#N)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H27N3O4/c1-4-5-19-12-17(2)23(18(3)13-19)24-20(29)14-25(15-21(24)30)6-9-28(10-7-25)22(31)16-27-32-11-8-26/h12-13,16,24H,6-7,9-11,14-15H2,1-3H3/b27-16+
InChIKeyIJRYQNFTAMPIGM-JVWAILMASA-N
XLogP2.83
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile?
The IUPAC name of 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile (CID 154685149) is 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile.
What is the SMILES notation for 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile?
The canonical SMILES for 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)/C=N/OCC#N)CC3)CC2=O)c(C)c1.
What is the InChIKey of 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile?
The InChIKey is IJRYQNFTAMPIGM-JVWAILMASA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-5-19-12-17(2)23(18(3)13-19)24-20(29)14-25(15-21(24)30)6-9-28(10-7-25)22(31)16-27-32-11-8-26/h12-13,16,24H,6-7,9-11,14-15H2,1-3H3/b27-16+.
What are the key properties of 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile?
2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile has a molecular weight of 433.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile is sourced from PubChem (CID 154685149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).