5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one

C20H28N6O4 — CID 167345462

IUPAC5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(N(O)O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C20H28N6O4/c1-13-9-25(17-11-30-12-17)14(2)8-24(13)15-4-5-19(21-7-15)22-18-6-16(26(28)29)10-23(3)20(18)27/h4-7,10,13-14,17,28-29H,8-9,11-12H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyPEMPKNSSVCGMHT-UONOGXRCSA-N
MW416.48 g/mol
LogP1.41
Rot. Bonds5

About 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one

5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one (PubChem CID 167345462) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
PubChem CID167345462
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(N(O)O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C20H28N6O4/c1-13-9-25(17-11-30-12-17)14(2)8-24(13)15-4-5-19(21-7-15)22-18-6-16(26(28)29)10-23(3)20(18)27/h4-7,10,13-14,17,28-29H,8-9,11-12H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyPEMPKNSSVCGMHT-UONOGXRCSA-N
XLogP1.41
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86683929
1,5-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 157183243
5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one;sulfane
CID 165088577
2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71559299
1-methyl-3-[[5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86683919
2-[4-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 121248369
2-[3-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 129047917
2-[4-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 164518019
tert-butyl (2R,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
CID 86684214
5-bromo-1,6-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 164749391
4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
CID 142720005
3-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;sulfane
CID 164979038

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one?
The IUPAC name of 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one (CID 167345462) is 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one?
The canonical SMILES for 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one is C[C@@H]1CN(c2ccc(Nc3cc(N(O)O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1.
What is the InChIKey of 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one?
The InChIKey is PEMPKNSSVCGMHT-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-13-9-25(17-11-30-12-17)14(2)8-24(13)15-4-5-19(21-7-15)22-18-6-16(26(28)29)10-23(3)20(18)27/h4-7,10,13-14,17,28-29H,8-9,11-12H2,1-3H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one?
5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one has a molecular weight of 416.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxyamino)-3-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one is sourced from PubChem (CID 167345462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).