6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C29H26N6O2 — CID 121249685

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 121249685) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 121249685
• Molecular Formula: C29H26N6O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.21
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2nc3nccc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)c3[nH]2)cn1
• InChI: InChI=1S/C29H26N6O2/c1-34-15-20(14-31-34)27-32-26-23(9-11-30-28(26)33-27)22-3-2-4-25(24(22)16-36)35-12-10-19-13-18(17-5-6-17)7-8-21(19)29(35)37/h2-4,7-9,11,13-15,17,36H,5-6,10,12,16H2,1H3,(H,30,32,33)
• InChIKey: IEDRNARHGKUFEM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 121249685) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2nc3nccc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)c3[nH]2)cn1.

What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is IEDRNARHGKUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-34-15-20(14-31-34)27-32-26-23(9-11-30-28(26)33-27)22-3-2-4-25(24(22)16-36)35-12-10-19-13-18(17-5-6-17)7-8-21(19)29(35)37/h2-4,7-9,11,13-15,17,36H,5-6,10,12,16H2,1H3,(H,30,32,33).

What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 490.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 121249685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).