1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone

C16H20N4O2 — CID 100642713

IUPAC1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cccc3)C2)nn1
InChIInChI=1S/C16H20N4O2/c1-13-6-7-15(18-17-13)22-14-5-4-10-20(11-14)16(21)12-19-8-2-3-9-19/h2-3,6-9,14H,4-5,10-12H2,1H3/t14-/m0/s1
InChIKeyMUTFDNUEILLDQY-AWEZNQCLSA-N
MW300.36 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone

1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 100642713) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID100642713
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cccc3)C2)nn1
InChIInChI=1S/C16H20N4O2/c1-13-6-7-15(18-17-13)22-14-5-4-10-20(11-14)16(21)12-19-8-2-3-9-19/h2-3,6-9,14H,4-5,10-12H2,1H3/t14-/m0/s1
InChIKeyMUTFDNUEILLDQY-AWEZNQCLSA-N
XLogP1.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone (CID 100642713) is 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone is Cc1ccc(O[C@H]2CCCN(C(=O)Cn3cccc3)C2)nn1.
What is the InChIKey of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is MUTFDNUEILLDQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-13-6-7-15(18-17-13)22-14-5-4-10-20(11-14)16(21)12-19-8-2-3-9-19/h2-3,6-9,14H,4-5,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone?
1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 300.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 100642713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).