3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C20H28ClN3O2 — CID 118947077

IUPAC3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccnc(Cl)c3)CC2)CC12CCCCC2
InChIInChI=1S/C20H28ClN3O2/c21-18-14-16(4-8-22-18)24-12-10-23(11-13-24)9-5-17-15-20(19(25)26-17)6-2-1-3-7-20/h4,8,14,17H,1-3,5-7,9-13,15H2
InChIKeyUJQIOUOLJITHMZ-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.51
Rot. Bonds4

About 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 118947077) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID118947077
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccnc(Cl)c3)CC2)CC12CCCCC2
InChIInChI=1S/C20H28ClN3O2/c21-18-14-16(4-8-22-18)24-12-10-23(11-13-24)9-5-17-15-20(19(25)26-17)6-2-1-3-7-20/h4,8,14,17H,1-3,5-7,9-13,15H2
InChIKeyUJQIOUOLJITHMZ-UHFFFAOYSA-N
XLogP3.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 118947077) is 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccnc(Cl)c3)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is UJQIOUOLJITHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c21-18-14-16(4-8-22-18)24-12-10-23(11-13-24)9-5-17-15-20(19(25)26-17)6-2-1-3-7-20/h4,8,14,17H,1-3,5-7,9-13,15H2.
What are the key properties of 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 377.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 118947077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).