1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H31N3O — CID 70711626

IUPAC1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC/C(C)=C/CCN1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C17H31N3O/c1-4-15(2)6-5-11-20-13-12-19(3)17(14-20)8-7-16(21)18-10-9-17/h6H,4-5,7-14H2,1-3H3,(H,18,21)/b15-6+
InChIKeyPIDXYYASSVBDIH-GIDUJCDVSA-N
MW293.46 g/mol
LogP2.02
Rot. Bonds4

About 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70711626) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70711626
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC/C(C)=C/CCN1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C17H31N3O/c1-4-15(2)6-5-11-20-13-12-19(3)17(14-20)8-7-16(21)18-10-9-17/h6H,4-5,7-14H2,1-3H3,(H,18,21)/b15-6+
InChIKeyPIDXYYASSVBDIH-GIDUJCDVSA-N
XLogP2.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.02
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 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70711626) is 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CC/C(C)=C/CCN1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is PIDXYYASSVBDIH-GIDUJCDVSA-N. The full InChI is InChI=1S/C17H31N3O/c1-4-15(2)6-5-11-20-13-12-19(3)17(14-20)8-7-16(21)18-10-9-17/h6H,4-5,7-14H2,1-3H3,(H,18,21)/b15-6+.
What are the key properties of 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 293.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4-methylhex-3-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70711626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).