3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

C19H26ClN3O2 — CID 118946947

IUPAC3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1OC(CCN2CCN(c3cc(Cl)ccn3)CC2)CC12CCCC2
InChIInChI=1S/C19H26ClN3O2/c20-15-3-7-21-17(13-15)23-11-9-22(10-12-23)8-4-16-14-19(18(24)25-16)5-1-2-6-19/h3,7,13,16H,1-2,4-6,8-12,14H2
InChIKeyJXKLDSTVOYSEBV-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.12
Rot. Bonds4

About 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 118946947) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID118946947
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1OC(CCN2CCN(c3cc(Cl)ccn3)CC2)CC12CCCC2
InChIInChI=1S/C19H26ClN3O2/c20-15-3-7-21-17(13-15)23-11-9-22(10-12-23)8-4-16-14-19(18(24)25-16)5-1-2-6-19/h3,7,13,16H,1-2,4-6,8-12,14H2
InChIKeyJXKLDSTVOYSEBV-UHFFFAOYSA-N
XLogP3.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 118946947) is 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is O=C1OC(CCN2CCN(c3cc(Cl)ccn3)CC2)CC12CCCC2.
What is the InChIKey of 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is JXKLDSTVOYSEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c20-15-3-7-21-17(13-15)23-11-9-22(10-12-23)8-4-16-14-19(18(24)25-16)5-1-2-6-19/h3,7,13,16H,1-2,4-6,8-12,14H2.
What are the key properties of 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 363.89 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118946947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).