tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate

C32H29N7O3 — CID 66599767

IUPACtert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=1S/C32H29N7O3/c1-32(2,3)42-31(41)39-14-12-38(13-15-39)27-11-10-26-29(36-27)37-30(35-26)28(40)20-8-9-21(17-33)24(16-20)25-19-34-18-22-6-4-5-7-23(22)25/h4-11,16,18-19H,12-15H2,1-3H3,(H,35,36,37)
InChIKeyWDCGFXUFPDNXRY-UHFFFAOYSA-N
MW559.63 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 66599767) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID66599767
Molecular FormulaC32H29N7O3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Nametert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=1S/C32H29N7O3/c1-32(2,3)42-31(41)39-14-12-38(13-15-39)27-11-10-26-29(36-27)37-30(35-26)28(40)20-8-9-21(17-33)24(16-20)25-19-34-18-22-6-4-5-7-23(22)25/h4-11,16,18-19H,12-15H2,1-3H3,(H,35,36,37)
InChIKeyWDCGFXUFPDNXRY-UHFFFAOYSA-N
XLogP5.33
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (CID 66599767) is tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is WDCGFXUFPDNXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-32(2,3)42-31(41)39-14-12-38(13-15-39)27-11-10-26-29(36-27)37-30(35-26)28(40)20-8-9-21(17-33)24(16-20)25-19-34-18-22-6-4-5-7-23(22)25/h4-11,16,18-19H,12-15H2,1-3H3,(H,35,36,37).
What are the key properties of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66599767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).