2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile

C27H27N5 — CID 151184584

IUPAC2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile
SMILESCCc1nc2c(C)ccnc2n1-c1ccc2c(c1C)CCc1ccccc1N2C(C)C#N
InChIInChI=1S/C27H27N5/c1-5-25-30-26-17(2)14-15-29-27(26)32(25)22-12-13-24-21(19(22)4)11-10-20-8-6-7-9-23(20)31(24)18(3)16-28/h6-9,12-15,18H,5,10-11H2,1-4H3
InChIKeyNFABLLFNGUKOKD-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.75
Rot. Bonds3

About 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile

2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile (PubChem CID 151184584) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile.

Molecular Properties

Compound Name2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile
PubChem CID151184584
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile
SMILESCCc1nc2c(C)ccnc2n1-c1ccc2c(c1C)CCc1ccccc1N2C(C)C#N
InChIInChI=1S/C27H27N5/c1-5-25-30-26-17(2)14-15-29-27(26)32(25)22-12-13-24-21(19(22)4)11-10-20-8-6-7-9-23(20)31(24)18(3)16-28/h6-9,12-15,18H,5,10-11H2,1-4H3
InChIKeyNFABLLFNGUKOKD-UHFFFAOYSA-N
XLogP5.75
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile?
The IUPAC name of 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile (CID 151184584) is 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile.
What is the SMILES notation for 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile?
The canonical SMILES for 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile is CCc1nc2c(C)ccnc2n1-c1ccc2c(c1C)CCc1ccccc1N2C(C)C#N.
What is the InChIKey of 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile?
The InChIKey is NFABLLFNGUKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5/c1-5-25-30-26-17(2)14-15-29-27(26)32(25)22-12-13-24-21(19(22)4)11-10-20-8-6-7-9-23(20)31(24)18(3)16-28/h6-9,12-15,18H,5,10-11H2,1-4H3.
What are the key properties of 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile?
2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile has a molecular weight of 421.55 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)-4-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propanenitrile is sourced from PubChem (CID 151184584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).