3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C26H39N3O5S — CID 134534944

IUPAC3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)C5CCOCC5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C26H39N3O5S/c1-21-2-4-22(5-3-21)28-16-14-27(15-17-28)11-6-23-20-26(25(30)34-23)9-12-29(13-10-26)35(31,32)24-7-18-33-19-8-24/h2-5,23-24H,6-20H2,1H3
InChIKeyRJOLIGKCRQYQOL-UHFFFAOYSA-N
MW505.68 g/mol
LogP2.41
Rot. Bonds6

About 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534944) has the molecular formula C26H39N3O5S and a molecular weight of 505.68 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534944
Molecular FormulaC26H39N3O5S
Molecular Weight505.68 g/mol
Exact Mass505.26
IUPAC Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)C5CCOCC5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C26H39N3O5S/c1-21-2-4-22(5-3-21)28-16-14-27(15-17-28)11-6-23-20-26(25(30)34-23)9-12-29(13-10-26)35(31,32)24-7-18-33-19-8-24/h2-5,23-24H,6-20H2,1H3
InChIKeyRJOLIGKCRQYQOL-UHFFFAOYSA-N
XLogP2.41
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534944) is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)C5CCOCC5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is RJOLIGKCRQYQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S/c1-21-2-4-22(5-3-21)28-16-14-27(15-17-28)11-6-23-20-26(25(30)34-23)9-12-29(13-10-26)35(31,32)24-7-18-33-19-8-24/h2-5,23-24H,6-20H2,1H3.
What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 505.68 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).