2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid

C31H41N3O5 — CID 175483517

IUPAC2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCOc1cc(CN2CC(=O)N(C3CC4(CCN(C(=O)O)CC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1
InChIInChI=1S/C31H41N3O5/c1-21(2)26-7-5-6-8-27(26)28-19-32(18-22-13-24(38-3)15-25(14-22)39-4)20-29(35)34(28)23-16-31(17-23)9-11-33(12-10-31)30(36)37/h5-8,13-15,21,23,28H,9-12,16-20H2,1-4H3,(H,36,37)
InChIKeyQPTPYVNFZVCZJF-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid

2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 175483517) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID175483517
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCOc1cc(CN2CC(=O)N(C3CC4(CCN(C(=O)O)CC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1
InChIInChI=1S/C31H41N3O5/c1-21(2)26-7-5-6-8-27(26)28-19-32(18-22-13-24(38-3)15-25(14-22)39-4)20-29(35)34(28)23-16-31(17-23)9-11-33(12-10-31)30(36)37/h5-8,13-15,21,23,28H,9-12,16-20H2,1-4H3,(H,36,37)
InChIKeyQPTPYVNFZVCZJF-UHFFFAOYSA-N
XLogP5.14
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166492119
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491947
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-[(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-[1-(4-methoxyphenyl)ethenyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800042
(1R,2R)-1-amino-1'-[(3,5-dimethoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56896346
2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 157413400
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491999
3-benzyl-8-[(3,5-dimethoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one;methoxyethane
CID 143587396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 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) is 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid is COc1cc(CN2CC(=O)N(C3CC4(CCN(C(=O)O)CC4)C3)C(c3ccccc3C(C)C)C2)cc(OC)c1.
What is the InChIKey of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is QPTPYVNFZVCZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-21(2)26-7-5-6-8-27(26)28-19-32(18-22-13-24(38-3)15-25(14-22)39-4)20-29(35)34(28)23-16-31(17-23)9-11-33(12-10-31)30(36)37/h5-8,13-15,21,23,28H,9-12,16-20H2,1-4H3,(H,36,37).
What are the key properties of 2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 535.69 g/mol, XLogP of 5.14, 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-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 175483517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).