3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one

C18H25N3O2 — CID 131752803

IUPAC3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one
SMILESCC1=C/C(=C\CCCN2CCCCC23C=C(C)C(=O)N3)NC1=O
InChIInChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7+
InChIKeyYMXRBZVJOJYAFJ-VIZOYTHASA-N
MW315.42 g/mol
LogP1.98
Rot. Bonds4

About 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one

3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 131752803) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one
PubChem CID131752803
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one
SMILESCC1=C/C(=C\CCCN2CCCCC23C=C(C)C(=O)N3)NC1=O
InChIInChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7+
InChIKeyYMXRBZVJOJYAFJ-VIZOYTHASA-N
XLogP1.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one (CID 131752803) is 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one is CC1=C/C(=C\CCCN2CCCCC23C=C(C)C(=O)N3)NC1=O.
What is the InChIKey of 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YMXRBZVJOJYAFJ-VIZOYTHASA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7+.
What are the key properties of 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one?
3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 131752803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).