2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide

C22H28N4O3 — CID 91917528

IUPAC2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2CCCN(c3cnn(CC4CC4)c(=O)c3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-20-8-6-18(7-9-20)24-21(27)11-17-3-2-10-25(14-17)19-12-22(28)26(23-13-19)15-16-4-5-16/h6-9,12-13,16-17H,2-5,10-11,14-15H2,1H3,(H,24,27)
InChIKeyLPAZYPPPGOKECE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.91
Rot. Bonds7

About 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 91917528) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID91917528
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2CCCN(c3cnn(CC4CC4)c(=O)c3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-20-8-6-18(7-9-20)24-21(27)11-17-3-2-10-25(14-17)19-12-22(28)26(23-13-19)15-16-4-5-16/h6-9,12-13,16-17H,2-5,10-11,14-15H2,1H3,(H,24,27)
InChIKeyLPAZYPPPGOKECE-UHFFFAOYSA-N
XLogP2.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 91917528) is 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2CCCN(c3cnn(CC4CC4)c(=O)c3)C2)cc1.
What is the InChIKey of 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LPAZYPPPGOKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-20-8-6-18(7-9-20)24-21(27)11-17-3-2-10-25(14-17)19-12-22(28)26(23-13-19)15-16-4-5-16/h6-9,12-13,16-17H,2-5,10-11,14-15H2,1H3,(H,24,27).
What are the key properties of 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 91917528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).