2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile

C23H23N7 — CID 137400985

IUPAC2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile
SMILESC=C(Nc1cnccn1)N1CCCCN(C)c2ccc(-c3ccccc3C#N)nc21
InChIInChI=1S/C23H23N7/c1-17(27-22-16-25-11-12-26-22)30-14-6-5-13-29(2)21-10-9-20(28-23(21)30)19-8-4-3-7-18(19)15-24/h3-4,7-12,16H,1,5-6,13-14H2,2H3,(H,26,27)
InChIKeyIHSGDAMAVSIMQQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.03
Rot. Bonds4

About 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile

2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile (PubChem CID 137400985) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile
PubChem CID137400985
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile
SMILESC=C(Nc1cnccn1)N1CCCCN(C)c2ccc(-c3ccccc3C#N)nc21
InChIInChI=1S/C23H23N7/c1-17(27-22-16-25-11-12-26-22)30-14-6-5-13-29(2)21-10-9-20(28-23(21)30)19-8-4-3-7-18(19)15-24/h3-4,7-12,16H,1,5-6,13-14H2,2H3,(H,26,27)
InChIKeyIHSGDAMAVSIMQQ-UHFFFAOYSA-N
XLogP4.03
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-fluoro-3-pyridinyl)-5-methyl-N-pyrazin-2-yl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 137400605
N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine
CID 137401364
N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine
CID 137400804
7-(2-methylpyrazol-3-yl)-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124972
2-[2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 123706959
N-[1-[5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137401011
(4R)-7-(2-fluoro-4-pyridinyl)-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436643
1-methyl-6-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121385708
5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide
CID 145087239
5-(6-cyano-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083478
2-(1-methyl-4,5-dihydroimidazol-2-yl)benzonitrile
CID 117280247
2-(2-piperidin-1-ylphenyl)pyrazine
CID 134967164

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile?
The IUPAC name of 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile (CID 137400985) is 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile?
The canonical SMILES for 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile is C=C(Nc1cnccn1)N1CCCCN(C)c2ccc(-c3ccccc3C#N)nc21.
What is the InChIKey of 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile?
The InChIKey is IHSGDAMAVSIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-17(27-22-16-25-11-12-26-22)30-14-6-5-13-29(2)21-10-9-20(28-23(21)30)19-8-4-3-7-18(19)15-24/h3-4,7-12,16H,1,5-6,13-14H2,2H3,(H,26,27).
What are the key properties of 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile?
2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile has a molecular weight of 397.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-10-[1-(pyrazin-2-ylamino)ethenyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-2-yl]benzonitrile is sourced from PubChem (CID 137400985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).