2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C20H28N4O2 — CID 74246970

IUPAC2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3ccc4c(c3)CC(C)(C)O4)CC2)C(=O)N1
InChIInChI=1S/C20H28N4O2/c1-19(2)12-15-11-14(5-6-16(15)26-19)13-24-9-7-20(8-10-24)17(25)21-18(22-20)23(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,21,22,25)
InChIKeyVTOIFCDGVRFOMJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.78
Rot. Bonds2

About 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 74246970) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID74246970
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3ccc4c(c3)CC(C)(C)O4)CC2)C(=O)N1
InChIInChI=1S/C20H28N4O2/c1-19(2)12-15-11-14(5-6-16(15)26-19)13-24-9-7-20(8-10-24)17(25)21-18(22-20)23(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,21,22,25)
InChIKeyVTOIFCDGVRFOMJ-UHFFFAOYSA-N
XLogP1.78
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 74246970) is 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(Cc3ccc4c(c3)CC(C)(C)O4)CC2)C(=O)N1.
What is the InChIKey of 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is VTOIFCDGVRFOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-19(2)12-15-11-14(5-6-16(15)26-19)13-24-9-7-20(8-10-24)17(25)21-18(22-20)23(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 356.47 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 74246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).