benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate

C26H33N3O3 — CID 168791917

IUPACbenzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate
SMILESO=C(CC(CN1CCN(c2ccccc2)CC1)N1CC2(COC2)C1)OCc1ccccc1
InChIInChI=1S/C26H33N3O3/c30-25(32-17-22-7-3-1-4-8-22)15-24(29-18-26(19-29)20-31-21-26)16-27-11-13-28(14-12-27)23-9-5-2-6-10-23/h1-10,24H,11-21H2
InChIKeyILMHBKYNXFNSMT-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.64
Rot. Bonds8

About benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate

benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 168791917) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate
PubChem CID168791917
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namebenzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate
SMILESO=C(CC(CN1CCN(c2ccccc2)CC1)N1CC2(COC2)C1)OCc1ccccc1
InChIInChI=1S/C26H33N3O3/c30-25(32-17-22-7-3-1-4-8-22)15-24(29-18-26(19-29)20-31-21-26)16-27-11-13-28(14-12-27)23-9-5-2-6-10-23/h1-10,24H,11-21H2
InChIKeyILMHBKYNXFNSMT-UHFFFAOYSA-N
XLogP2.64
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate with MolForge

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Related Compounds

benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791869
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
benzyl 4-[(2S)-1-hydroxy-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856661
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
3-morpholin-4-yl-4-oxo-4-phenylmethoxybutanoic acid
CID 2943012
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
benzyl (2S)-2-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)acetyl]amino]propanoate
CID 176956084
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate (CID 168791917) is benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate is O=C(CC(CN1CCN(c2ccccc2)CC1)N1CC2(COC2)C1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is ILMHBKYNXFNSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(32-17-22-7-3-1-4-8-22)15-24(29-18-26(19-29)20-31-21-26)16-27-11-13-28(14-12-27)23-9-5-2-6-10-23/h1-10,24H,11-21H2.
What are the key properties of benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate?
benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 435.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 168791917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).