5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one

C21H32N4O5 — CID 91917486

IUPAC5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCCC(CC(=O)N3CCC4(CC3)OCCO4)C2)cc1=O
InChIInChI=1S/C21H32N4O5/c1-28-10-9-25-20(27)14-18(15-22-25)24-6-2-3-17(16-24)13-19(26)23-7-4-21(5-8-23)29-11-12-30-21/h14-15,17H,2-13,16H2,1H3
InChIKeyNLVHMEXQRXRLHG-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.86
Rot. Bonds6

About 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one

5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 91917486) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID91917486
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCCC(CC(=O)N3CCC4(CC3)OCCO4)C2)cc1=O
InChIInChI=1S/C21H32N4O5/c1-28-10-9-25-20(27)14-18(15-22-25)24-6-2-3-17(16-24)13-19(26)23-7-4-21(5-8-23)29-11-12-30-21/h14-15,17H,2-13,16H2,1H3
InChIKeyNLVHMEXQRXRLHG-UHFFFAOYSA-N
XLogP0.86
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one (CID 91917486) is 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(N2CCCC(CC(=O)N3CCC4(CC3)OCCO4)C2)cc1=O.
What is the InChIKey of 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is NLVHMEXQRXRLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-28-10-9-25-20(27)14-18(15-22-25)24-6-2-3-17(16-24)13-19(26)23-7-4-21(5-8-23)29-11-12-30-21/h14-15,17H,2-13,16H2,1H3.
What are the key properties of 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one?
5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 420.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-1-yl]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 91917486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).