3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C26H40N4O5S — CID 134524173

IUPAC3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C26H40N4O5S/c1-21-3-4-23(24(19-21)29-15-17-34-18-16-29)28-13-11-27(12-14-28)8-5-22-20-26(25(31)35-22)6-9-30(10-7-26)36(2,32)33/h3-4,19,22H,5-18,20H2,1-2H3
InChIKeyIEQOOEFHLXKJMX-UHFFFAOYSA-N
MW520.70 g/mol
LogP1.70
Rot. Bonds6

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

3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134524173) has the molecular formula C26H40N4O5S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134524173
Molecular FormulaC26H40N4O5S
Molecular Weight520.70 g/mol
Exact Mass520.27
IUPAC Name3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C26H40N4O5S/c1-21-3-4-23(24(19-21)29-15-17-34-18-16-29)28-13-11-27(12-14-28)8-5-22-20-26(25(31)35-22)6-9-30(10-7-26)36(2,32)33/h3-4,19,22H,5-18,20H2,1-2H3
InChIKeyIEQOOEFHLXKJMX-UHFFFAOYSA-N
XLogP1.70
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134524173) is 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(S(C)(=O)=O)CC4)C(=O)O3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is IEQOOEFHLXKJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5S/c1-21-3-4-23(24(19-21)29-15-17-34-18-16-29)28-13-11-27(12-14-28)8-5-22-20-26(25(31)35-22)6-9-30(10-7-26)36(2,32)33/h3-4,19,22H,5-18,20H2,1-2H3.
What are the key properties of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 520.70 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134524173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).