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6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H26N6O4 — CID 159632369

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(OC[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)O2)cn[nH]c1=O
InChIInChI=1S/C22H26N6O4/c1-15-19(13-25-26-22(15)30)31-14-18-4-3-17(32-18)10-21(29)28-8-6-27(7-9-28)20-5-2-16(11-23)12-24-20/h2,5,12-13,17-18H,3-4,6-10,14H2,1H3,(H,26,30)/t17-,18+/m0/s1
InChIKeyIWARNOIYOHZRQI-ZWKOTPCHSA-N
MW438.49 g/mol
LogP1.01
Rot. Bonds6

About 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 159632369) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID159632369
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(OC[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)O2)cn[nH]c1=O
InChIInChI=1S/C22H26N6O4/c1-15-19(13-25-26-22(15)30)31-14-18-4-3-17(32-18)10-21(29)28-8-6-27(7-9-28)20-5-2-16(11-23)12-24-20/h2,5,12-13,17-18H,3-4,6-10,14H2,1H3,(H,26,30)/t17-,18+/m0/s1
InChIKeyIWARNOIYOHZRQI-ZWKOTPCHSA-N
XLogP1.01
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 159632369) is 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1c(OC[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)O2)cn[nH]c1=O.
What is the InChIKey of 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is IWARNOIYOHZRQI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-15-19(13-25-26-22(15)30)31-14-18-4-3-17(32-18)10-21(29)28-8-6-27(7-9-28)20-5-2-16(11-23)12-24-20/h2,5,12-13,17-18H,3-4,6-10,14H2,1H3,(H,26,30)/t17-,18+/m0/s1.
What are the key properties of 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159632369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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