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

C25H28N2O5 — CID 154680031

IUPACN-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)NC(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28N2O5/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(29)13-25(14-20(22)30)7-9-27(10-8-25)24(32)23(31)26-17(4)28/h11-12,22H,7-10,13-14H2,1-4H3,(H,26,28,31)
InChIKeyLXPDEAPRKAOKLX-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.96
Rot. Bonds1

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

N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide (PubChem CID 154680031) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
PubChem CID154680031
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC NameN-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)NC(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28N2O5/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(29)13-25(14-20(22)30)7-9-27(10-8-25)24(32)23(31)26-17(4)28/h11-12,22H,7-10,13-14H2,1-4H3,(H,26,28,31)
InChIKeyLXPDEAPRKAOKLX-UHFFFAOYSA-N
XLogP1.96
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
The IUPAC name of N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide (CID 154680031) is N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
The canonical SMILES for N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)NC(C)=O)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
The InChIKey is LXPDEAPRKAOKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(29)13-25(14-20(22)30)7-9-27(10-8-25)24(32)23(31)26-17(4)28/h11-12,22H,7-10,13-14H2,1-4H3,(H,26,28,31).
What are the key properties of N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide has a molecular weight of 436.51 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide is sourced from PubChem (CID 154680031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).