4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one

C16H25ClN4O2 — CID 168964362

IUPAC4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one
SMILESC[C@@H](Nc1cnn(C2CCNCC2)c(=O)c1Cl)[C@@H]1CCCOC1
InChIInChI=1S/C16H25ClN4O2/c1-11(12-3-2-8-23-10-12)20-14-9-19-21(16(22)15(14)17)13-4-6-18-7-5-13/h9,11-13,18,20H,2-8,10H2,1H3/t11-,12-/m1/s1
InChIKeySOKSDUVJKGCLNX-VXGBXAGGSA-N
MW340.86 g/mol
LogP2.05
Rot. Bonds4

About 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one

4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one (PubChem CID 168964362) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one
PubChem CID168964362
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one
SMILESC[C@@H](Nc1cnn(C2CCNCC2)c(=O)c1Cl)[C@@H]1CCCOC1
InChIInChI=1S/C16H25ClN4O2/c1-11(12-3-2-8-23-10-12)20-14-9-19-21(16(22)15(14)17)13-4-6-18-7-5-13/h9,11-13,18,20H,2-8,10H2,1H3/t11-,12-/m1/s1
InChIKeySOKSDUVJKGCLNX-VXGBXAGGSA-N
XLogP2.05
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114443415
4-chloro-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433352
4-chloro-5-(1-cyclohexylethylamino)-2-ethylpyridazin-3-one
CID 114437060
4-chloro-5-(1-cyclopentylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114438468
4-chloro-2-methyl-5-[1-(oxolan-2-yl)ethylamino]pyridazin-3-one
CID 115579991
4-chloro-5-(1-cyclobutylethylamino)-2-propylpyridazin-3-one
CID 114443047
4-chloro-5-methoxy-2-[(3S)-oxan-3-yl]pyridazin-3-one
CID 86335249
2-benzyl-4-chloro-5-(1-cyclobutylethylamino)pyridazin-3-one
CID 133417909
4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 170116134
4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964045
4-chloro-5-(1-cyclopropylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433340
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one (CID 168964362) is 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one is C[C@@H](Nc1cnn(C2CCNCC2)c(=O)c1Cl)[C@@H]1CCCOC1.
What is the InChIKey of 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one?
The InChIKey is SOKSDUVJKGCLNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-11(12-3-2-8-23-10-12)20-14-9-19-21(16(22)15(14)17)13-4-6-18-7-5-13/h9,11-13,18,20H,2-8,10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one?
4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one has a molecular weight of 340.86 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one is sourced from PubChem (CID 168964362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).