(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one

C16H29N3O — CID 171415635

IUPAC(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1
InChIInChI=1S/C16H29N3O/c1-14(2)18-10-6-8-16(11-18)12-19(13-16)15(20)7-5-9-17(3)4/h5,7,14H,6,8-13H2,1-4H3/b7-5+
InChIKeyGXIKGVYYCGDOBK-FNORWQNLSA-N
MW279.43 g/mol
LogP1.44
Rot. Bonds4

About (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one (PubChem CID 171415635) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one
PubChem CID171415635
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1
InChIInChI=1S/C16H29N3O/c1-14(2)18-10-6-8-16(11-18)12-19(13-16)15(20)7-5-9-17(3)4/h5,7,14H,6,8-13H2,1-4H3/b7-5+
InChIKeyGXIKGVYYCGDOBK-FNORWQNLSA-N
XLogP1.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one (CID 171415635) is (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one is CC(C)N1CCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The InChIKey is GXIKGVYYCGDOBK-FNORWQNLSA-N. The full InChI is InChI=1S/C16H29N3O/c1-14(2)18-10-6-8-16(11-18)12-19(13-16)15(20)7-5-9-17(3)4/h5,7,14H,6,8-13H2,1-4H3/b7-5+.
What are the key properties of (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one has a molecular weight of 279.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(8-propan-2-yl-2,8-diazaspiro[3.5]nonan-2-yl)but-2-en-1-one is sourced from PubChem (CID 171415635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).