2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile

C24H22N4 — CID 91420428

IUPAC2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)c2nccnc2C[C@@H]1C
InChIInChI=1S/C24H22N4/c1-16-13-23-24(27-12-11-26-23)21(17(16)2)10-9-20-8-7-19(15-28-20)22-6-4-3-5-18(22)14-25/h3-12,15-17,21H,13H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyCPFDBMPNSOXQNZ-FVJLSDCUSA-N
MW366.47 g/mol
LogP5.04
Rot. Bonds3

About 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 91420428) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID91420428
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)c2nccnc2C[C@@H]1C
InChIInChI=1S/C24H22N4/c1-16-13-23-24(27-12-11-26-23)21(17(16)2)10-9-20-8-7-19(15-28-20)22-6-4-3-5-18(22)14-25/h3-12,15-17,21H,13H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyCPFDBMPNSOXQNZ-FVJLSDCUSA-N
XLogP5.04
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917
2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163614899
2-[6-[(E)-2-[(6R)-6,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163773943
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90999971
2-[6-[(E)-2-(5,6-dimethyl-4,5,6,7-tetrahydro-1H-indol-4-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653815
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 25214221
2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653912
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[6-[2-[(5S,6R,7S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90822369
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 91420428) is 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)c2nccnc2C[C@@H]1C.
What is the InChIKey of 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is CPFDBMPNSOXQNZ-FVJLSDCUSA-N. The full InChI is InChI=1S/C24H22N4/c1-16-13-23-24(27-12-11-26-23)21(17(16)2)10-9-20-8-7-19(15-28-20)22-6-4-3-5-18(22)14-25/h3-12,15-17,21H,13H2,1-2H3/t16-,17+,21-/m0/s1.
What are the key properties of 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 366.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 91420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).