3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one

C22H37N5O2 — CID 176580799

IUPAC3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCC(C)Oc1cc(N2CCN(CC3CCN(CC(=O)C(C)C)CC3)CC2)cnn1
InChIInChI=1S/C22H37N5O2/c1-17(2)21(28)16-25-7-5-19(6-8-25)15-26-9-11-27(12-10-26)20-13-22(24-23-14-20)29-18(3)4/h13-14,17-19H,5-12,15-16H2,1-4H3
InChIKeyFDWHSRZSJXKECB-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.32
Rot. Bonds8

About 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one

3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one (PubChem CID 176580799) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
PubChem CID176580799
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCC(C)Oc1cc(N2CCN(CC3CCN(CC(=O)C(C)C)CC3)CC2)cnn1
InChIInChI=1S/C22H37N5O2/c1-17(2)21(28)16-25-7-5-19(6-8-25)15-26-9-11-27(12-10-26)20-13-22(24-23-14-20)29-18(3)4/h13-14,17-19H,5-12,15-16H2,1-4H3
InChIKeyFDWHSRZSJXKECB-UHFFFAOYSA-N
XLogP2.32
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-Methoxypyridazin-4-yl)piperidine-4-carbaldehyde
CID 170973058
[1-(6-Methoxypyridazin-4-yl)piperidin-4-yl]methanol
CID 176001304
1-[4-[[4-(6-Propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
CID 176575573
1-(6-Ethoxypyridazin-4-yl)piperidine-4-carboxylic acid
CID 91812142
1-(6-Ethoxypyridazin-4-yl)piperidin-4-amine
CID 91812154

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one (CID 176580799) is 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one is CC(C)Oc1cc(N2CCN(CC3CCN(CC(=O)C(C)C)CC3)CC2)cnn1.
What is the InChIKey of 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The InChIKey is FDWHSRZSJXKECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-17(2)21(28)16-25-7-5-19(6-8-25)15-26-9-11-27(12-10-26)20-13-22(24-23-14-20)29-18(3)4/h13-14,17-19H,5-12,15-16H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one has a molecular weight of 403.57 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-(6-propan-2-yloxypyridazin-4-yl)piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 176580799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).