(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one

C18H28N4O3 — CID 95339500

IUPAC(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
SMILESCc1ccc(NC2CCN(C(=O)[C@H](C)OC[C@@H]3CCCO3)CC2)nn1
InChIInChI=1S/C18H28N4O3/c1-13-5-6-17(21-20-13)19-15-7-9-22(10-8-15)18(23)14(2)25-12-16-4-3-11-24-16/h5-6,14-16H,3-4,7-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyQHKXXZUBBRXDRI-HOCLYGCPSA-N
MW348.45 g/mol
LogP1.77
Rot. Bonds6

About (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one

(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one (PubChem CID 95339500) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
PubChem CID95339500
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
SMILESCc1ccc(NC2CCN(C(=O)[C@H](C)OC[C@@H]3CCCO3)CC2)nn1
InChIInChI=1S/C18H28N4O3/c1-13-5-6-17(21-20-13)19-15-7-9-22(10-8-15)18(23)14(2)25-12-16-4-3-11-24-16/h5-6,14-16H,3-4,7-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyQHKXXZUBBRXDRI-HOCLYGCPSA-N
XLogP1.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56778579
(2R)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 52537917
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 100843241
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 99789190
[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56778575
(2S)-2-imidazol-1-yl-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]propan-1-one
CID 95601792
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]ethanone
CID 56778583
(2S)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95289381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The IUPAC name of (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one (CID 95339500) is (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The canonical SMILES for (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one is Cc1ccc(NC2CCN(C(=O)[C@H](C)OC[C@@H]3CCCO3)CC2)nn1.
What is the InChIKey of (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
The InChIKey is QHKXXZUBBRXDRI-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-5-6-17(21-20-13)19-15-7-9-22(10-8-15)18(23)14(2)25-12-16-4-3-11-24-16/h5-6,14-16H,3-4,7-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one?
(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one is sourced from PubChem (CID 95339500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).