6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

C28H24ClN7O2 — CID 156906205

About 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (PubChem CID 156906205) has the molecular formula C28H24ClN7O2 and a molecular weight of 526.00 g/mol. Its IUPAC name is 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
• PubChem CID: 156906205
• Molecular Formula: C28H24ClN7O2
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.17
• IUPAC Name: 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
• SMILES: Cn1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12
• InChI: InChI=1S/C28H24ClN7O2/c1-35-16-21(36-26(35)19(11-30)13-33-36)14-32-17-28(8-9-38-25-7-6-20(29)10-23(25)28)27(37)34-24-15-31-12-18-4-2-3-5-22(18)24/h2-7,10,12-13,15-16,32H,8-9,14,17H2,1H3,(H,34,37)
• InChIKey: ROVYWUSZIYZDMG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The IUPAC name of 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide (CID 156906205) is 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide.

What is the SMILES notation for 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The canonical SMILES for 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is Cn1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12.

What is the InChIKey of 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

The InChIKey is ROVYWUSZIYZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O2/c1-35-16-21(36-26(35)19(11-30)13-33-36)14-32-17-28(8-9-38-25-7-6-20(29)10-23(25)28)27(37)34-24-15-31-12-18-4-2-3-5-22(18)24/h2-7,10,12-13,15-16,32H,8-9,14,17H2,1H3,(H,34,37).

What are the key properties of 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide?

6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[(7-cyano-1-methylimidazo[2,1-e]pyrazol-3-yl)methylamino]methyl]-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 156906205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).