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

C24H22N4 — CID 163614899

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

2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 163614899) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
• PubChem CID: 163614899
• Molecular Formula: C24H22N4
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.18
• IUPAC Name: 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
• SMILES: C[C@H]1Cc2ccnnc2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C
• InChI: InChI=1S/C24H22N4/c1-16-13-18-11-12-27-28-24(18)22(17(16)2)10-9-21-8-7-20(15-26-21)23-6-4-3-5-19(23)14-25/h3-12,15-17,22H,13H2,1-2H3/b10-9+/t16-,17+,22?/m0/s1
• InChIKey: HJDNKYLMOBAOFC-JCLUJFEWSA-N
• XLogP: 5.04
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile?

The IUPAC name of 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 163614899) is 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile.

What is the SMILES notation for 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile?

The canonical SMILES for 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1Cc2ccnnc2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]1C.

What is the InChIKey of 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile?

The InChIKey is HJDNKYLMOBAOFC-JCLUJFEWSA-N. The full InChI is InChI=1S/C24H22N4/c1-16-13-18-11-12-27-28-24(18)22(17(16)2)10-9-21-8-7-20(15-26-21)23-6-4-3-5-19(23)14-25/h3-12,15-17,22H,13H2,1-2H3/b10-9+/t16-,17+,22?/m0/s1.

What are the key properties of 2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile?

2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-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-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 163614899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).