1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C27H31N7OS — CID 118396134

About 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396134) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 118396134
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: Cc1nc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)sc1C
• InChI: InChI=1S/C27H31N7OS/c1-18-14-31(12-13-34(18)25(35)16-33-17-29-23-7-5-10-28-26(23)33)24-8-4-6-21-9-11-32(15-22(21)24)27-30-19(2)20(3)36-27/h4-8,10,17-18H,9,11-16H2,1-3H3/t18-/m1/s1
• InChIKey: JYBDCFHFKRVDRX-GOSISDBHSA-N
• XLogP: 3.80
• TPSA: 70.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396134) is 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is Cc1nc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)sc1C.

What is the InChIKey of 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is JYBDCFHFKRVDRX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-18-14-31(12-13-34(18)25(35)16-33-17-29-23-7-5-10-28-26(23)33)24-8-4-6-21-9-11-32(15-22(21)24)27-30-19(2)20(3)36-27/h4-8,10,17-18H,9,11-16H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 501.66 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).