4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile

C30H27N7O — CID 46937330

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile (PubChem CID 46937330) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
• PubChem CID: 46937330
• Molecular Formula: C30H27N7O
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
• SMILES: CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
• InChI: InChI=1S/C30H27N7O/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35)
• InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile?

The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile (CID 46937330) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile.

What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile?

The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile is CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.

What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile?

The InChIKey is AZXYPCBAGCXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35).

What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile?

4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile has a molecular weight of 501.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile is sourced from PubChem (CID 46937330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).