6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H27BrN6O4 — CID 154826390

IUPAC6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC1CNNC(=O)C1Br
InChIInChI=1S/C20H27BrN6O4/c1-14(31-16-12-24-25-20(29)19(16)21)13-30-9-4-18(28)27-7-5-26(6-8-27)17-3-2-15(10-22)11-23-17/h2-3,11,14,16,19,24H,4-9,12-13H2,1H3,(H,25,29)/t14-,16?,19?/m0/s1
InChIKeyKBAAJOHYUYOXPN-ASFAAARLSA-N
MW495.38 g/mol
LogP0.18
Rot. Bonds8

About 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826390) has the molecular formula C20H27BrN6O4 and a molecular weight of 495.38 g/mol. Its IUPAC name is 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826390
Molecular FormulaC20H27BrN6O4
Molecular Weight495.38 g/mol
Exact Mass494.13
IUPAC Name6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC1CNNC(=O)C1Br
InChIInChI=1S/C20H27BrN6O4/c1-14(31-16-12-24-25-20(29)19(16)21)13-30-9-4-18(28)27-7-5-26(6-8-27)17-3-2-15(10-22)11-23-17/h2-3,11,14,16,19,24H,4-9,12-13H2,1H3,(H,25,29)/t14-,16?,19?/m0/s1
InChIKeyKBAAJOHYUYOXPN-ASFAAARLSA-N
XLogP0.18
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826173
6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826187
6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826191
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-[(1R,2R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxycyclopentyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826285
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 174354329
6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826192
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161148565
5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
CID 154826232
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
6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218478

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826390) is 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC1CNNC(=O)C1Br.
What is the InChIKey of 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KBAAJOHYUYOXPN-ASFAAARLSA-N. The full InChI is InChI=1S/C20H27BrN6O4/c1-14(31-16-12-24-25-20(29)19(16)21)13-30-9-4-18(28)27-7-5-26(6-8-27)17-3-2-15(10-22)11-23-17/h2-3,11,14,16,19,24H,4-9,12-13H2,1H3,(H,25,29)/t14-,16?,19?/m0/s1.
What are the key properties of 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 495.38 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).