6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C22H27NO3 — CID 50878072

IUPAC6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1ccc(N2C(=O)C3C4CC5C(OC2(C2CCCCC2)C53)C4O)cc1
InChIInChI=1S/C22H27NO3/c1-12-7-9-14(10-8-12)23-21(25)17-15-11-16-18(17)22(23,26-20(16)19(15)24)13-5-3-2-4-6-13/h7-10,13,15-20,24H,2-6,11H2,1H3
InChIKeyJJYWWECGMLWULY-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.26
Rot. Bonds2

About 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 50878072) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID50878072
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1ccc(N2C(=O)C3C4CC5C(OC2(C2CCCCC2)C53)C4O)cc1
InChIInChI=1S/C22H27NO3/c1-12-7-9-14(10-8-12)23-21(25)17-15-11-16-18(17)22(23,26-20(16)19(15)24)13-5-3-2-4-6-13/h7-10,13,15-20,24H,2-6,11H2,1H3
InChIKeyJJYWWECGMLWULY-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 50878072) is 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is Cc1ccc(N2C(=O)C3C4CC5C(OC2(C2CCCCC2)C53)C4O)cc1.
What is the InChIKey of 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is JJYWWECGMLWULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-12-7-9-14(10-8-12)23-21(25)17-15-11-16-18(17)22(23,26-20(16)19(15)24)13-5-3-2-4-6-13/h7-10,13,15-20,24H,2-6,11H2,1H3.
What are the key properties of 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 353.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 50878072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).