4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile

C26H28N4O — CID 176991518

IUPAC4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile
SMILESCC([C@@H]1CNc2cccnc2N1)[C@@H](OC[C@H](C)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O/c1-18(21-12-10-20(15-27)11-13-21)17-31-25(22-7-4-3-5-8-22)19(2)24-16-29-23-9-6-14-28-26(23)30-24/h3-14,18-19,24-25,29H,16-17H2,1-2H3,(H,28,30)/t18-,19?,24-,25+/m0/s1
InChIKeyXNNOJYZIDWUGLZ-FDPWDGCXSA-N
MW412.54 g/mol
LogP5.36
Rot. Bonds7

About 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile

4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile (PubChem CID 176991518) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile
PubChem CID176991518
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile
SMILESCC([C@@H]1CNc2cccnc2N1)[C@@H](OC[C@H](C)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O/c1-18(21-12-10-20(15-27)11-13-21)17-31-25(22-7-4-3-5-8-22)19(2)24-16-29-23-9-6-14-28-26(23)30-24/h3-14,18-19,24-25,29H,16-17H2,1-2H3,(H,28,30)/t18-,19?,24-,25+/m0/s1
InChIKeyXNNOJYZIDWUGLZ-FDPWDGCXSA-N
XLogP5.36
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile with MolForge

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Related Compounds

4-[2-[[phenyl(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990480
4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990216
(1R)-1-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]ethanamine
CID 176991498
4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile
CID 176991303
bis(2-phenylpropoxy)methanol
CID 89428538
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
CID 164756425
4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]benzonitrile
CID 167175821
[(2S)-1-propan-2-yloxypropan-2-yl]benzene
CID 157034832
4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
CID 81407237
(2R,4S)-4-phenyl-2-pyridin-3-ylpentanenitrile
CID 129364962
2-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridine-3-carbonitrile
CID 133398629

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile (CID 176991518) is 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile is CC([C@@H]1CNc2cccnc2N1)[C@@H](OC[C@H](C)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile?
The InChIKey is XNNOJYZIDWUGLZ-FDPWDGCXSA-N. The full InChI is InChI=1S/C26H28N4O/c1-18(21-12-10-20(15-27)11-13-21)17-31-25(22-7-4-3-5-8-22)19(2)24-16-29-23-9-6-14-28-26(23)30-24/h3-14,18-19,24-25,29H,16-17H2,1-2H3,(H,28,30)/t18-,19?,24-,25+/m0/s1.
What are the key properties of 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile?
4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile has a molecular weight of 412.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile is sourced from PubChem (CID 176991518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).