2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone

C22H39N3O — CID 97410869

IUPAC2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CC1CCC2(CCNCC2)CC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H39N3O/c26-21(18-19-6-8-22(9-7-19)10-12-23-13-11-22)25-16-14-24(15-17-25)20-4-2-1-3-5-20/h19-20,23H,1-18H2
InChIKeyBUDUAHGSOZMIQT-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.41
Rot. Bonds3

About 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone

2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone (PubChem CID 97410869) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone
PubChem CID97410869
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CC1CCC2(CCNCC2)CC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H39N3O/c26-21(18-19-6-8-22(9-7-19)10-12-23-13-11-22)25-16-14-24(15-17-25)20-4-2-1-3-5-20/h19-20,23H,1-18H2
InChIKeyBUDUAHGSOZMIQT-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone (CID 97410869) is 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone is O=C(CC1CCC2(CCNCC2)CC1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The InChIKey is BUDUAHGSOZMIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O/c26-21(18-19-6-8-22(9-7-19)10-12-23-13-11-22)25-16-14-24(15-17-25)20-4-2-1-3-5-20/h19-20,23H,1-18H2.
What are the key properties of 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone?
2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone has a molecular weight of 361.57 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azaspiro[5.5]undecan-9-yl)-1-(4-cyclohexylpiperazin-1-yl)ethanone is sourced from PubChem (CID 97410869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).