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

C31H31N7OS — CID 118396333

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396333) has the molecular formula C31H31N7OS and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396333
• Molecular Formula: C31H31N7OS
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.23
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(c2nc(-c4ccccc4)cs2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C31H31N7OS/c1-22-17-35(15-16-38(22)29(39)19-37-21-33-26-10-6-13-32-30(26)37)28-11-5-9-23-12-14-36(18-25(23)28)31-34-27(20-40-31)24-7-3-2-4-8-24/h2-11,13,20-22H,12,14-19H2,1H3/t22-/m1/s1
• InChIKey: NGVKECSIXWCCQT-JOCHJYFZSA-N
• XLogP: 4.85
• TPSA: 70.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396333) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2cccc3c2CN(c2nc(-c4ccccc4)cs2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is NGVKECSIXWCCQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31N7OS/c1-22-17-35(15-16-38(22)29(39)19-37-21-33-26-10-6-13-32-30(26)37)28-11-5-9-23-12-14-36(18-25(23)28)31-34-27(20-40-31)24-7-3-2-4-8-24/h2-11,13,20-22H,12,14-19H2,1H3/t22-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 549.70 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).