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

C22H33N3O4S — CID 153285771

IUPAC(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m0/s1
InChIKeyHAABJSKHNYVPIS-FQEVSTJZSA-N
MW435.59 g/mol
LogP1.86
Rot. Bonds5

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

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 153285771) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID153285771
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m0/s1
InChIKeyHAABJSKHNYVPIS-FQEVSTJZSA-N
XLogP1.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523927
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151746374
3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535012
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 147415817
(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285773
(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane
CID 142354525
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 153285771) is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is HAABJSKHNYVPIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-18-3-5-19(6-4-18)24-15-13-23(14-16-24)10-7-20-17-22(21(26)29-20)8-11-25(12-9-22)30(2,27)28/h3-6,20H,7-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 435.59 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 153285771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).