1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one

C25H32IN3O2 — CID 67184309

IUPAC1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one
SMILESCC1(I)C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc2ccccc2c1
InChIInChI=1S/C25H32IN3O2/c1-24(26)23(31)28(13-4-12-27-14-11-25(9-10-25)22(30)18-27)15-16-29(24)21-8-7-19-5-2-3-6-20(19)17-21/h2-3,5-8,17,22,30H,4,9-16,18H2,1H3
InChIKeyDBLYDFONCRIFJY-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one

1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one (PubChem CID 67184309) has the molecular formula C25H32IN3O2 and a molecular weight of 533.45 g/mol. Its IUPAC name is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one
PubChem CID67184309
Molecular FormulaC25H32IN3O2
Molecular Weight533.45 g/mol
Exact Mass533.15
IUPAC Name1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one
SMILESCC1(I)C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc2ccccc2c1
InChIInChI=1S/C25H32IN3O2/c1-24(26)23(31)28(13-4-12-27-14-11-25(9-10-25)22(30)18-27)15-16-29(24)21-8-7-19-5-2-3-6-20(19)17-21/h2-3,5-8,17,22,30H,4,9-16,18H2,1H3
InChIKeyDBLYDFONCRIFJY-UHFFFAOYSA-N
XLogP3.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one?
The IUPAC name of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one (CID 67184309) is 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one.
What is the SMILES notation for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one?
The canonical SMILES for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one is CC1(I)C(=O)N(CCCN2CCC3(CC3)C(O)C2)CCN1c1ccc2ccccc2c1.
What is the InChIKey of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one?
The InChIKey is DBLYDFONCRIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O2/c1-24(26)23(31)28(13-4-12-27-14-11-25(9-10-25)22(30)18-27)15-16-29(24)21-8-7-19-5-2-3-6-20(19)17-21/h2-3,5-8,17,22,30H,4,9-16,18H2,1H3.
What are the key properties of 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one?
1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one has a molecular weight of 533.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-naphthalen-2-ylpiperazin-2-one is sourced from PubChem (CID 67184309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).