8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H31ClN2O3 — CID 3077246

IUPAC8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(C2CCCCC2)C(=O)OC12CCN(CCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H31ClN2O3/c1-21(27)22(28-20(26)25(21)19-5-3-2-4-6-19)12-15-24(16-13-22)14-11-17-7-9-18(23)10-8-17/h7-10,19,27H,2-6,11-16H2,1H3
InChIKeyXJAYQGDMCAFIRD-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.21
Rot. Bonds4

About 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077246) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077246
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(C2CCCCC2)C(=O)OC12CCN(CCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H31ClN2O3/c1-21(27)22(28-20(26)25(21)19-5-3-2-4-6-19)12-15-24(16-13-22)14-11-17-7-9-18(23)10-8-17/h7-10,19,27H,2-6,11-16H2,1H3
InChIKeyXJAYQGDMCAFIRD-UHFFFAOYSA-N
XLogP4.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077246) is 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(O)N(C2CCCCC2)C(=O)OC12CCN(CCc1ccc(Cl)cc1)CC2.
What is the InChIKey of 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XJAYQGDMCAFIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-21(27)22(28-20(26)25(21)19-5-3-2-4-6-19)12-15-24(16-13-22)14-11-17-7-9-18(23)10-8-17/h7-10,19,27H,2-6,11-16H2,1H3.
What are the key properties of 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 406.95 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)ethyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).