2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one

C30H40N4O — CID 46289312

IUPAC2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C30H40N4O/c1-21-9-11-25(12-10-21)34-28(31-26-23(3)19-22(2)20-24(26)4)27(33-17-15-32(5)16-18-33)30(29(34)35)13-7-6-8-14-30/h9-12,19-20,27H,6-8,13-18H2,1-5H3/b31-28-
InChIKeyKVYSPCBCBJHIHJ-PNOGMODKSA-N
MW472.68 g/mol
LogP5.56
Rot. Bonds3

About 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one

2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one (PubChem CID 46289312) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
PubChem CID46289312
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC Name2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C30H40N4O/c1-21-9-11-25(12-10-21)34-28(31-26-23(3)19-22(2)20-24(26)4)27(33-17-15-32(5)16-18-33)30(29(34)35)13-7-6-8-14-30/h9-12,19-20,27H,6-8,13-18H2,1-5H3/b31-28-
InChIKeyKVYSPCBCBJHIHJ-PNOGMODKSA-N
XLogP5.56
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.56
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)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one (CID 46289312) is 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one is Cc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The InChIKey is KVYSPCBCBJHIHJ-PNOGMODKSA-N. The full InChI is InChI=1S/C30H40N4O/c1-21-9-11-25(12-10-21)34-28(31-26-23(3)19-22(2)20-24(26)4)27(33-17-15-32(5)16-18-33)30(29(34)35)13-7-6-8-14-30/h9-12,19-20,27H,6-8,13-18H2,1-5H3/b31-28-.
What are the key properties of 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one has a molecular weight of 472.68 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 46289312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).