1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C15H25N3O2 — CID 72902874

IUPAC1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC(C)=CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C15H25N3O2/c1-12(2)10-14(20)18-9-8-17(3)15(11-18)5-4-13(19)16-7-6-15/h10H,4-9,11H2,1-3H3,(H,16,19)
InChIKeyTTZWJQJLJUCQRJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.77
Rot. Bonds1

About 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72902874) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72902874
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC(C)=CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C15H25N3O2/c1-12(2)10-14(20)18-9-8-17(3)15(11-18)5-4-13(19)16-7-6-15/h10H,4-9,11H2,1-3H3,(H,16,19)
InChIKeyTTZWJQJLJUCQRJ-UHFFFAOYSA-N
XLogP0.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
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 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72902874) is 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CC(C)=CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is TTZWJQJLJUCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(2)10-14(20)18-9-8-17(3)15(11-18)5-4-13(19)16-7-6-15/h10H,4-9,11H2,1-3H3,(H,16,19).
What are the key properties of 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 279.38 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbut-2-enoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72902874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).