2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one

C31H42N4O — CID 129034777

IUPAC2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one
SMILESCc1ccc(N2C/C(=N\c3c(C)cc(C)cc3C)C(N3CCN(C)CC3)C3(CCCCC3)C2=O)cc1
InChIInChI=1S/C31H42N4O/c1-22-9-11-26(12-10-22)35-21-27(32-28-24(3)19-23(2)20-25(28)4)29(34-17-15-33(5)16-18-34)31(30(35)36)13-7-6-8-14-31/h9-12,19-20,29H,6-8,13-18,21H2,1-5H3/b32-27+
InChIKeyJOEMVXABUCVVMB-QVAGMWBUSA-N
MW486.70 g/mol
LogP5.61
Rot. Bonds3

About 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one

2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one (PubChem CID 129034777) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one
PubChem CID129034777
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one
SMILESCc1ccc(N2C/C(=N\c3c(C)cc(C)cc3C)C(N3CCN(C)CC3)C3(CCCCC3)C2=O)cc1
InChIInChI=1S/C31H42N4O/c1-22-9-11-26(12-10-22)35-21-27(32-28-24(3)19-23(2)20-25(28)4)29(34-17-15-33(5)16-18-34)31(30(35)36)13-7-6-8-14-31/h9-12,19-20,29H,6-8,13-18,21H2,1-5H3/b32-27+
InChIKeyJOEMVXABUCVVMB-QVAGMWBUSA-N
XLogP5.61
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one (CID 129034777) is 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one is Cc1ccc(N2C/C(=N\c3c(C)cc(C)cc3C)C(N3CCN(C)CC3)C3(CCCCC3)C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one?
The InChIKey is JOEMVXABUCVVMB-QVAGMWBUSA-N. The full InChI is InChI=1S/C31H42N4O/c1-22-9-11-26(12-10-22)35-21-27(32-28-24(3)19-23(2)20-25(28)4)29(34-17-15-33(5)16-18-34)31(30(35)36)13-7-6-8-14-31/h9-12,19-20,29H,6-8,13-18,21H2,1-5H3/b32-27+.
What are the key properties of 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one?
2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one has a molecular weight of 486.70 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethylphenyl)imino-2-azaspiro[5.5]undecan-1-one is sourced from PubChem (CID 129034777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).