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

3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
3-methyl-1-[4-[[1-(oxomethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one;yttrium
CID 176578268
4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 177119210
3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
CID 177119154
1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
CID 176576642
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
1-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]propan-1-one
CID 115938950
5-tert-butyl-3-propan-2-yloxypyridazine
CID 168743205
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-pyridazin-6-one
CID 114393138
2-methyl-1-[6-[4-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]butan-1-one
CID 142385744
methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 156720083

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).