1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C26H27Cl2N5O2 — CID 168851190

About 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 168851190) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• PubChem CID: 168851190
• Molecular Formula: C26H27Cl2N5O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• SMILES: CN(C)CC(c1cc(Cl)cc(Cl)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O
• InChI: InChI=1S/C26H27Cl2N5O2/c1-31(2)16-24(18-9-19(27)12-20(28)10-18)33-4-3-17(11-25(33)34)23-15-30-26-22(23)13-21(14-29-26)32-5-7-35-8-6-32/h3-4,9-15,24H,5-8,16H2,1-2H3,(H,29,30)
• InChIKey: ZYNKGVSYRBZATG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 66.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The IUPAC name of 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 168851190) is 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The canonical SMILES for 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is CN(C)CC(c1cc(Cl)cc(Cl)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O.

What is the InChIKey of 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The InChIKey is ZYNKGVSYRBZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-31(2)16-24(18-9-19(27)12-20(28)10-18)33-4-3-17(11-25(33)34)23-15-30-26-22(23)13-21(14-29-26)32-5-7-35-8-6-32/h3-4,9-15,24H,5-8,16H2,1-2H3,(H,29,30).

What are the key properties of 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 512.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 168851190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).