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

C27H34N2O4 — CID 154680018

IUPACN-tert-butyl-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)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N2O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(30)15-27(16-21(23)31)9-11-29(12-10-27)25(33)24(32)28-26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3,(H,28,32)
InChIKeyMFDRIYLJKYPLQA-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.21
Rot. Bonds1

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

N-tert-butyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide (PubChem CID 154680018) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-tert-butyl-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-tert-butyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
PubChem CID154680018
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC NameN-tert-butyl-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)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N2O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(30)15-27(16-21(23)31)9-11-29(12-10-27)25(33)24(32)28-26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3,(H,28,32)
InChIKeyMFDRIYLJKYPLQA-UHFFFAOYSA-N
XLogP3.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(2,2-Difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425405
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425408
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425489
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425490
3-(2,2-Difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425497
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425498
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425503
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 139478091
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 154680003
3-Acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione
CID 155577358
3-Acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4,4-difluoro-3-azaspiro[5.5]undecane-8,10-dione
CID 156033619
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-3-carboxamide
CID 156078395

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-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-tert-butyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide (CID 154680018) is N-tert-butyl-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-tert-butyl-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-tert-butyl-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)(C)C)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-tert-butyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
The InChIKey is MFDRIYLJKYPLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(30)15-27(16-21(23)31)9-11-29(12-10-27)25(33)24(32)28-26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide?
N-tert-butyl-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 450.58 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-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 154680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).