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

C30H27N7O — CID 46937330

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=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)
InChIKeyAZXYPCBAGCXZPP-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.81
Rot. Bonds5

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 Name4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
PubChem CID46937330
Molecular FormulaC30H27N7O
Molecular Weight501.59 g/mol
Exact Mass501.23
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=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)
InChIKeyAZXYPCBAGCXZPP-UHFFFAOYSA-N
XLogP4.81
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).