N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

C24H29N3O4 — CID 139477111

IUPACN-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCC(N)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H29N3O4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)23(31)26-14-20(25)30/h10-11,22H,6-9,12-14H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyURCAKMQLQNLOQF-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.97
Rot. Bonds3

About N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139477111) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139477111
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCC(N)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H29N3O4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)23(31)26-14-20(25)30/h10-11,22H,6-9,12-14H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyURCAKMQLQNLOQF-UHFFFAOYSA-N
XLogP1.97
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (CID 139477111) is N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCC(N)=O)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is URCAKMQLQNLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)23(31)26-14-20(25)30/h10-11,22H,6-9,12-14H2,1-3H3,(H2,25,30)(H,26,31).
What are the key properties of N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139477111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).