2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

C22H31N5O3 — CID 91917509

IUPAC2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCOCCn1ncc(N2CCCC(CC(=O)N(C)CCc3ccncc3)C2)cc1=O
InChIInChI=1S/C22H31N5O3/c1-25(11-7-18-5-8-23-9-6-18)21(28)14-19-4-3-10-26(17-19)20-15-22(29)27(24-16-20)12-13-30-2/h5-6,8-9,15-16,19H,3-4,7,10-14,17H2,1-2H3
InChIKeyKFHMRGZXTOUHFM-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.59
Rot. Bonds9

About 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 91917509) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID91917509
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
SMILESCOCCn1ncc(N2CCCC(CC(=O)N(C)CCc3ccncc3)C2)cc1=O
InChIInChI=1S/C22H31N5O3/c1-25(11-7-18-5-8-23-9-6-18)21(28)14-19-4-3-10-26(17-19)20-15-22(29)27(24-16-20)12-13-30-2/h5-6,8-9,15-16,19H,3-4,7,10-14,17H2,1-2H3
InChIKeyKFHMRGZXTOUHFM-UHFFFAOYSA-N
XLogP1.59
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide (CID 91917509) is 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide is COCCn1ncc(N2CCCC(CC(=O)N(C)CCc3ccncc3)C2)cc1=O.
What is the InChIKey of 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is KFHMRGZXTOUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-25(11-7-18-5-8-23-9-6-18)21(28)14-19-4-3-10-26(17-19)20-15-22(29)27(24-16-20)12-13-30-2/h5-6,8-9,15-16,19H,3-4,7,10-14,17H2,1-2H3.
What are the key properties of 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide?
2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 91917509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).