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

C26H39N5 — CID 158812263

IUPAC2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)c1ccccc1[C@H]1CN(Cc2cnn(C)c2)CCN1C1CC2(CCNCC2)C1
InChIInChI=1S/C26H39N5/c1-20(2)23-6-4-5-7-24(23)25-19-30(18-21-16-28-29(3)17-21)12-13-31(25)22-14-26(15-22)8-10-27-11-9-26/h4-7,16-17,20,22,25,27H,8-15,18-19H2,1-3H3/t25-/m1/s1
InChIKeyIUVKWNANPHSVOT-RUZDIDTESA-N
MW421.63 g/mol
LogP3.93
Rot. Bonds5

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

2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 158812263) has the molecular formula C26H39N5 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID158812263
Molecular FormulaC26H39N5
Molecular Weight421.63 g/mol
Exact Mass421.32
IUPAC Name2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCC(C)c1ccccc1[C@H]1CN(Cc2cnn(C)c2)CCN1C1CC2(CCNCC2)C1
InChIInChI=1S/C26H39N5/c1-20(2)23-6-4-5-7-24(23)25-19-30(18-21-16-28-29(3)17-21)12-13-31(25)22-14-26(15-22)8-10-27-11-9-26/h4-7,16-17,20,22,25,27H,8-15,18-19H2,1-3H3/t25-/m1/s1
InChIKeyIUVKWNANPHSVOT-RUZDIDTESA-N
XLogP3.93
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 158812264
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-butyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166799845
2-[4-methyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 150120480
2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491999
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-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 157413400
3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865766
2-[4-[1-(4-methoxyphenyl)ethenyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800042
7-deuterio-2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
CID 175904053

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 158812263) is 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is CC(C)c1ccccc1[C@H]1CN(Cc2cnn(C)c2)CCN1C1CC2(CCNCC2)C1.
What is the InChIKey of 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is IUVKWNANPHSVOT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H39N5/c1-20(2)23-6-4-5-7-24(23)25-19-30(18-21-16-28-29(3)17-21)12-13-31(25)22-14-26(15-22)8-10-27-11-9-26/h4-7,16-17,20,22,25,27H,8-15,18-19H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 421.63 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 158812263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).