2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile

C25H26N6 — CID 166877955

IUPAC2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile
SMILESCc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1ccccc1C#N)CC2
InChIInChI=1S/C25H26N6/c1-17-25-21-8-7-19(18-9-12-30(2)13-10-18)15-22(21)24(11-14-31(25)29-28-17)27-23-6-4-3-5-20(23)16-26/h3-9,15,24,27H,10-14H2,1-2H3
InChIKeyQNPCWPJRGJNSSW-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.40
Rot. Bonds3

About 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile

2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile (PubChem CID 166877955) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile
PubChem CID166877955
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile
SMILESCc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1ccccc1C#N)CC2
InChIInChI=1S/C25H26N6/c1-17-25-21-8-7-19(18-9-12-30(2)13-10-18)15-22(21)24(11-14-31(25)29-28-17)27-23-6-4-3-5-20(23)16-26/h3-9,15,24,27H,10-14H2,1-2H3
InChIKeyQNPCWPJRGJNSSW-UHFFFAOYSA-N
XLogP4.40
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile?
The IUPAC name of 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile (CID 166877955) is 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile?
The canonical SMILES for 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile is Cc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1ccccc1C#N)CC2.
What is the InChIKey of 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile?
The InChIKey is QNPCWPJRGJNSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-17-25-21-8-7-19(18-9-12-30(2)13-10-18)15-22(21)24(11-14-31(25)29-28-17)27-23-6-4-3-5-20(23)16-26/h3-9,15,24,27H,10-14H2,1-2H3.
What are the key properties of 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile?
2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile has a molecular weight of 410.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile is sourced from PubChem (CID 166877955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).