3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C29H41N3O2S — CID 175865766

IUPAC3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)c1ccccc1C1CN(Cc2ccc(S(C)(=O)=O)cc2)CCN1C1CCC12CCNCC2
InChIInChI=1S/C29H41N3O2S/c1-22(2)25-6-4-5-7-26(25)27-21-31(20-23-8-10-24(11-9-23)35(3,33)34)18-19-32(27)28-12-13-29(28)14-16-30-17-15-29/h4-11,22,27-28,30H,12-21H2,1-3H3
InChIKeyCRQNRBFDXIXICH-UHFFFAOYSA-N
MW495.73 g/mol
LogP4.60
Rot. Bonds6

About 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 175865766) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID175865766
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Name3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)c1ccccc1C1CN(Cc2ccc(S(C)(=O)=O)cc2)CCN1C1CCC12CCNCC2
InChIInChI=1S/C29H41N3O2S/c1-22(2)25-6-4-5-7-26(25)27-21-31(20-23-8-10-24(11-9-23)35(3,33)34)18-19-32(27)28-12-13-29(28)14-16-30-17-15-29/h4-11,22,27-28,30H,12-21H2,1-3H3
InChIKeyCRQNRBFDXIXICH-UHFFFAOYSA-N
XLogP4.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865770
2-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 158812264
2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 158812263
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491947
2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166492040
2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491960
2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491999
1-tert-butyl-4-[(4-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108500
2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166492017
2-[4-methyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 150120480
1-tert-butyl-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108465
2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 157413400

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 175865766) is 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is CC(C)c1ccccc1C1CN(Cc2ccc(S(C)(=O)=O)cc2)CCN1C1CCC12CCNCC2.
What is the InChIKey of 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is CRQNRBFDXIXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-22(2)25-6-4-5-7-26(25)27-21-31(20-23-8-10-24(11-9-23)35(3,33)34)18-19-32(27)28-12-13-29(28)14-16-30-17-15-29/h4-11,22,27-28,30H,12-21H2,1-3H3.
What are the key properties of 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 495.73 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 175865766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).