6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H27ClN6O4 — CID 154826313

IUPAC6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@H](COC4CNNC(=O)C4Cl)O3)CC2)nc1
InChIInChI=1S/C21H27ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11,15-17,20,25H,2-3,5-9,12-13H2,(H,26,30)/t15-,16+,17?,20?/m0/s1
InChIKeyTZXUNWOCGKUIDP-RIGHFQGKSA-N
MW462.94 g/mol
LogP0.17
Rot. Bonds6

About 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826313) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826313
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC Name6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@H](COC4CNNC(=O)C4Cl)O3)CC2)nc1
InChIInChI=1S/C21H27ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11,15-17,20,25H,2-3,5-9,12-13H2,(H,26,30)/t15-,16+,17?,20?/m0/s1
InChIKeyTZXUNWOCGKUIDP-RIGHFQGKSA-N
XLogP0.17
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218388
6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 159632369
6-[4-[2-[(2S,5R)-5-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219387
5-[[(2R,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826267
5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826266
6-[4-[2-[5-(2,3-dihydro-1H-isoindol-1-yl)oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218833
6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826192
6-[4-[3-[(1R,2R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxycyclopentyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826285
6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826390
6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826087
6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826191
5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
CID 154826239

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826313) is 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@H](COC4CNNC(=O)C4Cl)O3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is TZXUNWOCGKUIDP-RIGHFQGKSA-N. The full InChI is InChI=1S/C21H27ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11,15-17,20,25H,2-3,5-9,12-13H2,(H,26,30)/t15-,16+,17?,20?/m0/s1.
What are the key properties of 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 462.94 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).