ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate

C25H29NO5 — CID 154680016

IUPACethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)OCC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29NO5/c1-5-7-18-12-16(3)21(17(4)13-18)22-19(27)14-25(15-20(22)28)8-10-26(11-9-25)23(29)24(30)31-6-2/h12-13,22H,6,8-11,14-15H2,1-4H3
InChIKeyXDWZTWPNEJWQQL-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.86
Rot. Bonds2

About ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate

ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate (PubChem CID 154680016) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
PubChem CID154680016
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)OCC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29NO5/c1-5-7-18-12-16(3)21(17(4)13-18)22-19(27)14-25(15-20(22)28)8-10-26(11-9-25)23(29)24(30)31-6-2/h12-13,22H,6,8-11,14-15H2,1-4H3
InChIKeyXDWZTWPNEJWQQL-UHFFFAOYSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate (CID 154680016) is ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)OCC)CC3)CC2=O)c(C)c1.
What is the InChIKey of ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate?
The InChIKey is XDWZTWPNEJWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-7-18-12-16(3)21(17(4)13-18)22-19(27)14-25(15-20(22)28)8-10-26(11-9-25)23(29)24(30)31-6-2/h12-13,22H,6,8-11,14-15H2,1-4H3.
What are the key properties of ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate?
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate has a molecular weight of 423.51 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate is sourced from PubChem (CID 154680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).