9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione

C27H34N2O4 — CID 139477630

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CN4CCOCC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N2O4/c1-4-5-21-14-19(2)25(20(3)15-21)26-22(30)16-27(17-23(26)31)6-8-29(9-7-27)24(32)18-28-10-12-33-13-11-28/h14-15,26H,6-13,16-18H2,1-3H3
InChIKeyGKENPTPAWAZOFM-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.63
Rot. Bonds3

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477630) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477630
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CN4CCOCC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N2O4/c1-4-5-21-14-19(2)25(20(3)15-21)26-22(30)16-27(17-23(26)31)6-8-29(9-7-27)24(32)18-28-10-12-33-13-11-28/h14-15,26H,6-13,16-18H2,1-3H3
InChIKeyGKENPTPAWAZOFM-UHFFFAOYSA-N
XLogP2.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477630) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CN4CCOCC4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is GKENPTPAWAZOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-5-21-14-19(2)25(20(3)15-21)26-22(30)16-27(17-23(26)31)6-8-29(9-7-27)24(32)18-28-10-12-33-13-11-28/h14-15,26H,6-13,16-18H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 450.58 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).