3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile

C31H30N6 — CID 131734927

IUPAC3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCCc1cn(-c2cccc(C#N)c2NC2CCN(C)CC2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H30N6/c1-3-21-20-37(28-10-6-8-23(18-32)30(28)35-25-12-15-36(2)16-13-25)31-29(21)26(11-14-33-31)24-17-22-7-4-5-9-27(22)34-19-24/h4-11,14,17,19-20,25,35H,3,12-13,15-16H2,1-2H3
InChIKeyRVGZYHXNGYDWHS-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.18
Rot. Bonds5

About 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile

3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile (PubChem CID 131734927) has the molecular formula C31H30N6 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile
PubChem CID131734927
Molecular FormulaC31H30N6
Molecular Weight486.62 g/mol
Exact Mass486.25
IUPAC Name3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCCc1cn(-c2cccc(C#N)c2NC2CCN(C)CC2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H30N6/c1-3-21-20-37(28-10-6-8-23(18-32)30(28)35-25-12-15-36(2)16-13-25)31-29(21)26(11-14-33-31)24-17-22-7-4-5-9-27(22)34-19-24/h4-11,14,17,19-20,25,35H,3,12-13,15-16H2,1-2H3
InChIKeyRVGZYHXNGYDWHS-UHFFFAOYSA-N
XLogP6.18
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile (CID 131734927) is 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile is CCc1cn(-c2cccc(C#N)c2NC2CCN(C)CC2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is RVGZYHXNGYDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6/c1-3-21-20-37(28-10-6-8-23(18-32)30(28)35-25-12-15-36(2)16-13-25)31-29(21)26(11-14-33-31)24-17-22-7-4-5-9-27(22)34-19-24/h4-11,14,17,19-20,25,35H,3,12-13,15-16H2,1-2H3.
What are the key properties of 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile?
3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 486.62 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 131734927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).