[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate

C26H29ClN2O3 — CID 175695256

IUPAC[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate
SMILESO=C(ON1CCN(CC2=C(c3ccc(Cl)cc3)CC3(CC2)COC3)CC1)c1ccccc1
InChIInChI=1S/C26H29ClN2O3/c27-23-8-6-20(7-9-23)24-16-26(18-31-19-26)11-10-22(24)17-28-12-14-29(15-13-28)32-25(30)21-4-2-1-3-5-21/h1-9H,10-19H2
InChIKeyQTGWSAWZPDAJKC-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.68
Rot. Bonds5

About [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate

[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate (PubChem CID 175695256) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate
PubChem CID175695256
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate
SMILESO=C(ON1CCN(CC2=C(c3ccc(Cl)cc3)CC3(CC2)COC3)CC1)c1ccccc1
InChIInChI=1S/C26H29ClN2O3/c27-23-8-6-20(7-9-23)24-16-26(18-31-19-26)11-10-22(24)17-28-12-14-29(15-13-28)32-25(30)21-4-2-1-3-5-21/h1-9H,10-19H2
InChIKeyQTGWSAWZPDAJKC-UHFFFAOYSA-N
XLogP4.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate with MolForge

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Related Compounds

ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134231211
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 170330393
4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 146404152
ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate
CID 155217034
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;hydron;chloride
CID 130277568
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid
CID 146404095
1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate?
The IUPAC name of [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate (CID 175695256) is [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate.
What is the SMILES notation for [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate?
The canonical SMILES for [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate is O=C(ON1CCN(CC2=C(c3ccc(Cl)cc3)CC3(CC2)COC3)CC1)c1ccccc1.
What is the InChIKey of [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate?
The InChIKey is QTGWSAWZPDAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c27-23-8-6-20(7-9-23)24-16-26(18-31-19-26)11-10-22(24)17-28-12-14-29(15-13-28)32-25(30)21-4-2-1-3-5-21/h1-9H,10-19H2.
What are the key properties of [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate?
[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate has a molecular weight of 452.98 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl] benzoate is sourced from PubChem (CID 175695256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).