4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

C24H20N4O — CID 135260439

IUPAC4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCOc1ccc2cc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)ccc2n1
InChIInChI=1S/C24H20N4O/c1-29-22-9-7-18-12-17(6-8-21(18)28-22)20-14-27-24-19(10-11-26-24)23(20)16-4-2-15(13-25)3-5-16/h4,6-12,14-15H,2-3,5H2,1H3,(H,26,27)
InChIKeyMUOSJGAOAWSZQV-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.49
Rot. Bonds3

About 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135260439) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135260439
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCOc1ccc2cc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)ccc2n1
InChIInChI=1S/C24H20N4O/c1-29-22-9-7-18-12-17(6-8-21(18)28-22)20-14-27-24-19(10-11-26-24)23(20)16-4-2-15(13-25)3-5-16/h4,6-12,14-15H,2-3,5H2,1H3,(H,26,27)
InChIKeyMUOSJGAOAWSZQV-UHFFFAOYSA-N
XLogP5.49
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135260439) is 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is COc1ccc2cc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)ccc2n1.
What is the InChIKey of 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is MUOSJGAOAWSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O/c1-29-22-9-7-18-12-17(6-8-21(18)28-22)20-14-27-24-19(10-11-26-24)23(20)16-4-2-15(13-25)3-5-16/h4,6-12,14-15H,2-3,5H2,1H3,(H,26,27).
What are the key properties of 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135260439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).