N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

C26H34N2O4 — CID 139477598

IUPACN-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-7-8-18-13-17(2)22(21(14-18)32-6)23-19(29)15-26(16-20(23)30)9-11-28(12-10-26)24(31)27-25(3,4)5/h13-14,23H,9-12,15-16H2,1-6H3,(H,27,31)
InChIKeyDOEJHDMVMZEDMF-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.98
Rot. Bonds2

About N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139477598) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139477598
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-7-8-18-13-17(2)22(21(14-18)32-6)23-19(29)15-26(16-20(23)30)9-11-28(12-10-26)24(31)27-25(3,4)5/h13-14,23H,9-12,15-16H2,1-6H3,(H,27,31)
InChIKeyDOEJHDMVMZEDMF-UHFFFAOYSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (CID 139477598) is N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-tert-butyl-9-(2-methoxy-6-methyl-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)NC(C)(C)C)CC3)CC2=O)c(OC)c1.
What is the InChIKey of N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is DOEJHDMVMZEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-7-8-18-13-17(2)22(21(14-18)32-6)23-19(29)15-26(16-20(23)30)9-11-28(12-10-26)24(31)27-25(3,4)5/h13-14,23H,9-12,15-16H2,1-6H3,(H,27,31).
What are the key properties of N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139477598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).