[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C23H30N2O5 — CID 7175162

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)C3C[C@H]4CCC[C@@H](C3)C4=O)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-29-20-7-5-19(6-8-20)24-9-11-25(12-10-24)21(26)15-30-23(28)18-13-16-3-2-4-17(14-18)22(16)27/h5-8,16-18H,2-4,9-15H2,1H3/t16-,17+,18?
InChIKeyZTGPUSCRMUSTBZ-JWTNVVGKSA-N
MW414.50 g/mol
LogP2.28
Rot. Bonds5

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7175162) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7175162
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)C3C[C@H]4CCC[C@@H](C3)C4=O)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-29-20-7-5-19(6-8-20)24-9-11-25(12-10-24)21(26)15-30-23(28)18-13-16-3-2-4-17(14-18)22(16)27/h5-8,16-18H,2-4,9-15H2,1H3/t16-,17+,18?
InChIKeyZTGPUSCRMUSTBZ-JWTNVVGKSA-N
XLogP2.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159295
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7998596
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7405503
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7175162) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)C3C[C@H]4CCC[C@@H](C3)C4=O)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZTGPUSCRMUSTBZ-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-29-20-7-5-19(6-8-20)24-9-11-25(12-10-24)21(26)15-30-23(28)18-13-16-3-2-4-17(14-18)22(16)27/h5-8,16-18H,2-4,9-15H2,1H3/t16-,17+,18?.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7175162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).