(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C21H31N3O2 — CID 97127415

IUPAC(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CC[C@@]2(CCOC2)CN1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O2/c25-20-6-7-21(8-15-26-18-21)17-24(20)14-13-22-9-11-23(12-10-22)16-19-4-2-1-3-5-19/h1-5H,6-18H2/t21-/m1/s1
InChIKeyJJMAXSHPICBDEI-OAQYLSRUSA-N
MW357.50 g/mol
LogP1.83
Rot. Bonds5

About (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 97127415) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID97127415
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CC[C@@]2(CCOC2)CN1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O2/c25-20-6-7-21(8-15-26-18-21)17-24(20)14-13-22-9-11-23(12-10-22)16-19-4-2-1-3-5-19/h1-5H,6-18H2/t21-/m1/s1
InChIKeyJJMAXSHPICBDEI-OAQYLSRUSA-N
XLogP1.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-9-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97139210
9-[2-(3-methoxyphenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 72939057
(5S)-9-(3-indol-1-ylpropyl)-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97156715
9-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 72897769
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
(5R)-9-(3-pyridin-3-yloxypropyl)-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97131962
2-(1-benzylpiperidin-4-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 125170778
9-[2-(2-ethylimidazol-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 72862931
(3S)-1-benzyl-3-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrrolidine-2,5-dione
CID 99107501
2-(2-phenylethyl)-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72878350
[3-[(4-benzylpiperazin-1-yl)methyl]oxolan-3-yl]methanol
CID 62270720

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 97127415) is (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is O=C1CC[C@@]2(CCOC2)CN1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is JJMAXSHPICBDEI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20-6-7-21(8-15-26-18-21)17-24(20)14-13-22-9-11-23(12-10-22)16-19-4-2-1-3-5-19/h1-5H,6-18H2/t21-/m1/s1.
What are the key properties of (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
(5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 357.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 97127415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).