2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C30H43N3O2 — CID 166491947

IUPAC2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1
InChIInChI=1S/C30H43N3O2/c1-22(2)27-7-5-6-8-28(27)29-21-32(20-23-15-25(34-3)17-26(16-23)35-4)13-14-33(29)24-18-30(19-24)9-11-31-12-10-30/h5-8,15-17,22,24,29,31H,9-14,18-21H2,1-4H3
InChIKeyVLGJEHNYQYMJOY-UHFFFAOYSA-N
MW477.69 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166491947) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID166491947
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Name2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1
InChIInChI=1S/C30H43N3O2/c1-22(2)27-7-5-6-8-28(27)29-21-32(20-23-15-25(34-3)17-26(16-23)35-4)13-14-33(29)24-18-30(19-24)9-11-31-12-10-30/h5-8,15-17,22,24,29,31H,9-14,18-21H2,1-4H3
InChIKeyVLGJEHNYQYMJOY-UHFFFAOYSA-N
XLogP5.22
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491960
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-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166492040
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-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491999
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-[1-(4-methoxyphenyl)ethenyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800042
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-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 166491947) is 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1cc(CN2CCN(C3CC4(CCNCC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1.
What is the InChIKey of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is VLGJEHNYQYMJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-22(2)27-7-5-6-8-28(27)29-21-32(20-23-15-25(34-3)17-26(16-23)35-4)13-14-33(29)24-18-30(19-24)9-11-31-12-10-30/h5-8,15-17,22,24,29,31H,9-14,18-21H2,1-4H3.
What are the key properties of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 477.69 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166491947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).