8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C22H27N5O2 — CID 22553371

IUPAC8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27N5O2/c28-20(25-14-12-24(13-15-25)17-6-2-1-3-7-17)16-27-21-18(8-4-10-23-21)26-11-5-9-19(26)22(27)29/h4-5,8-11,17H,1-3,6-7,12-16H2
InChIKeyFYANAAUBVFNBNP-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.13
Rot. Bonds3

About 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 22553371) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID22553371
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27N5O2/c28-20(25-14-12-24(13-15-25)17-6-2-1-3-7-17)16-27-21-18(8-4-10-23-21)26-11-5-9-19(26)22(27)29/h4-5,8-11,17H,1-3,6-7,12-16H2
InChIKeyFYANAAUBVFNBNP-UHFFFAOYSA-N
XLogP2.13
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 22553371) is 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is FYANAAUBVFNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-20(25-14-12-24(13-15-25)17-6-2-1-3-7-17)16-27-21-18(8-4-10-23-21)26-11-5-9-19(26)22(27)29/h4-5,8-11,17H,1-3,6-7,12-16H2.
What are the key properties of 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 393.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 22553371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).