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

C29H41N3O — CID 166491960

IUPAC2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)c1
InChIInChI=1S/C29H41N3O/c1-22(2)26-9-4-5-10-27(26)28-21-31(20-23-7-6-8-25(17-23)33-3)15-16-32(28)24-18-29(19-24)11-13-30-14-12-29/h4-10,17,22,24,28,30H,11-16,18-21H2,1-3H3
InChIKeyXWFDCBIUUCDSPK-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.21
Rot. Bonds6

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

2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166491960) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID166491960
Molecular FormulaC29H41N3O
Molecular Weight447.67 g/mol
Exact Mass447.32
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)c1
InChIInChI=1S/C29H41N3O/c1-22(2)26-9-4-5-10-27(26)28-21-31(20-23-7-6-8-25(17-23)33-3)15-16-32(28)24-18-29(19-24)11-13-30-14-12-29/h4-10,17,22,24,28,30H,11-16,18-21H2,1-3H3
InChIKeyXWFDCBIUUCDSPK-UHFFFAOYSA-N
XLogP5.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-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
2-[4-methyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 150120480
2-[4-[1-(4-methoxyphenyl)ethenyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800042
3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865770
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 175483517
3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865766

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 166491960) is 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1cccc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is XWFDCBIUUCDSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O/c1-22(2)26-9-4-5-10-27(26)28-21-31(20-23-7-6-8-25(17-23)33-3)15-16-32(28)24-18-29(19-24)11-13-30-14-12-29/h4-10,17,22,24,28,30H,11-16,18-21H2,1-3H3.
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 447.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166491960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).