3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one

C27H40N4O — CID 46289310

IUPAC3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/C2CCCCC2)cc1
InChIInChI=1S/C27H40N4O/c1-21-11-13-23(14-12-21)31-25(28-22-9-5-3-6-10-22)24(30-19-17-29(2)18-20-30)27(26(31)32)15-7-4-8-16-27/h11-14,22,24H,3-10,15-20H2,1-2H3/b28-25-
InChIKeyRFMPPYYNFHWXFK-FVDSYPCUSA-N
MW436.64 g/mol
LogP4.64
Rot. Bonds3

About 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one

3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 46289310) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID46289310
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/C2CCCCC2)cc1
InChIInChI=1S/C27H40N4O/c1-21-11-13-23(14-12-21)31-25(28-22-9-5-3-6-10-22)24(30-19-17-29(2)18-20-30)27(26(31)32)15-7-4-8-16-27/h11-14,22,24H,3-10,15-20H2,1-2H3/b28-25-
InChIKeyRFMPPYYNFHWXFK-FVDSYPCUSA-N
XLogP4.64
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.64
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 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (CID 46289310) is 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one is Cc1ccc(N2C(=O)C3(CCCCC3)C(N3CCN(C)CC3)/C2=N/C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is RFMPPYYNFHWXFK-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H40N4O/c1-21-11-13-23(14-12-21)31-25(28-22-9-5-3-6-10-22)24(30-19-17-29(2)18-20-30)27(26(31)32)15-7-4-8-16-27/h11-14,22,24H,3-10,15-20H2,1-2H3/b28-25-.
What are the key properties of 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 436.64 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 46289310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).