2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C32H31N7O2 — CID 118396246

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396246) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396246
• Molecular Formula: C32H31N7O2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(C(=O)c2ccc4ncccc4c2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C32H31N7O2/c1-22-18-36(15-16-39(22)30(40)20-38-21-35-28-7-4-13-34-31(28)38)29-8-2-5-23-11-14-37(19-26(23)29)32(41)25-9-10-27-24(17-25)6-3-12-33-27/h2-10,12-13,17,21-22H,11,14-16,18-20H2,1H3/t22-/m1/s1
• InChIKey: OOGQNVPNACPIAB-JOCHJYFZSA-N
• XLogP: 3.92
• TPSA: 87.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396246) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2cccc3c2CN(C(=O)c2ccc4ncccc4c2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The InChIKey is OOGQNVPNACPIAB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-22-18-36(15-16-39(22)30(40)20-38-21-35-28-7-4-13-34-31(28)38)29-8-2-5-23-11-14-37(19-26(23)29)32(41)25-9-10-27-24(17-25)6-3-12-33-27/h2-10,12-13,17,21-22H,11,14-16,18-20H2,1H3/t22-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 545.65 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).