2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one

C20H27N3O2 — CID 11717107

IUPAC2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C20H27N3O2/c1-3-4-10-18(24)23-13-11-20(12-14-23)21-17(19(25)22(20)2)15-16-8-6-5-7-9-16/h3,5-9,17,21H,1,4,10-15H2,2H3
InChIKeyLAWIVKFWSCHVPA-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.94
Rot. Bonds5

About 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one

2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 11717107) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID11717107
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C20H27N3O2/c1-3-4-10-18(24)23-13-11-20(12-14-23)21-17(19(25)22(20)2)15-16-8-6-5-7-9-16/h3,5-9,17,21H,1,4,10-15H2,2H3
InChIKeyLAWIVKFWSCHVPA-UHFFFAOYSA-N
XLogP1.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 11717107) is 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCCC(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C.
What is the InChIKey of 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LAWIVKFWSCHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-4-10-18(24)23-13-11-20(12-14-23)21-17(19(25)22(20)2)15-16-8-6-5-7-9-16/h3,5-9,17,21H,1,4,10-15H2,2H3.
What are the key properties of 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 341.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 11717107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).