(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one

C17H31N3O — CID 171415843

IUPAC(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1
InChIInChI=1S/C17H31N3O/c1-15(2)19-11-6-5-9-17(12-19)13-20(14-17)16(21)8-7-10-18(3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+
InChIKeyUMMGCYVAXGYJOW-BQYQJAHWSA-N
MW293.46 g/mol
LogP1.83
Rot. Bonds4

About (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one (PubChem CID 171415843) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one
PubChem CID171415843
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1
InChIInChI=1S/C17H31N3O/c1-15(2)19-11-6-5-9-17(12-19)13-20(14-17)16(21)8-7-10-18(3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+
InChIKeyUMMGCYVAXGYJOW-BQYQJAHWSA-N
XLogP1.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.83
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-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one (CID 171415843) is (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one is CC(C)N1CCCCC2(CN(C(=O)/C=C/CN(C)C)C2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one?
The InChIKey is UMMGCYVAXGYJOW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H31N3O/c1-15(2)19-11-6-5-9-17(12-19)13-20(14-17)16(21)8-7-10-18(3)4/h7-8,15H,5-6,9-14H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one has a molecular weight of 293.46 g/mol, XLogP of 1.83, 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-(9-propan-2-yl-2,9-diazaspiro[3.6]decan-2-yl)but-2-en-1-one is sourced from PubChem (CID 171415843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).