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

C31H44N4O — CID 17039103

IUPAC3-(1-adamantylimino)-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/C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H44N4O/c1-22-6-8-26(9-7-22)35-28(32-30-19-23-16-24(20-30)18-25(17-23)21-30)27(34-14-12-33(2)13-15-34)31(29(35)36)10-4-3-5-11-31/h6-9,23-25,27H,3-5,10-21H2,1-2H3/b32-28-
InChIKeyKYRRYNHYCABSOB-BLCKFSMSSA-N
MW488.72 g/mol
LogP5.28
Rot. Bonds3

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

3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 17039103) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID17039103
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name3-(1-adamantylimino)-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/C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H44N4O/c1-22-6-8-26(9-7-22)35-28(32-30-19-23-16-24(20-30)18-25(17-23)21-30)27(34-14-12-33(2)13-15-34)31(29(35)36)10-4-3-5-11-31/h6-9,23-25,27H,3-5,10-21H2,1-2H3/b32-28-
InChIKeyKYRRYNHYCABSOB-BLCKFSMSSA-N
XLogP5.28
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.28
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-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (CID 17039103) is 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-adamantylimino)-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/C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is KYRRYNHYCABSOB-BLCKFSMSSA-N. The full InChI is InChI=1S/C31H44N4O/c1-22-6-8-26(9-7-22)35-28(32-30-19-23-16-24(20-30)18-25(17-23)21-30)27(34-14-12-33(2)13-15-34)31(29(35)36)10-4-3-5-11-31/h6-9,23-25,27H,3-5,10-21H2,1-2H3/b32-28-.
What are the key properties of 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 488.72 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylimino)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 17039103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).