4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C21H26N4O — CID 134706855

IUPAC4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)cc(C#N)n1C
InChIInChI=1S/C21H26N4O/c1-16-18(10-19(11-22)23(16)2)12-24-8-9-25-20(13-24)14-26-15-21(25)17-6-4-3-5-7-17/h3-7,10,20-21H,8-9,12-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyWXEVAULOITVYDH-NHCUHLMSSA-N
MW350.47 g/mol
LogP2.46
Rot. Bonds3

About 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 134706855) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID134706855
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)cc(C#N)n1C
InChIInChI=1S/C21H26N4O/c1-16-18(10-19(11-22)23(16)2)12-24-8-9-25-20(13-24)14-26-15-21(25)17-6-4-3-5-7-17/h3-7,10,20-21H,8-9,12-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyWXEVAULOITVYDH-NHCUHLMSSA-N
XLogP2.46
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile with MolForge

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Related Compounds

2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134713607
(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
CID 163334483
2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
CID 134705465
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918755
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 131934932
(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909122
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
CID 154908368
1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 134706855) is 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)cc(C#N)n1C.
What is the InChIKey of 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is WXEVAULOITVYDH-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-18(10-19(11-22)23(16)2)12-24-8-9-25-20(13-24)14-26-15-21(25)17-6-4-3-5-7-17/h3-7,10,20-21H,8-9,12-15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 134706855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).