1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C27H31N9O3 — CID 118396298

About 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396298) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 118396298
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: COc1nc(OC)nc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)n1
• InChI: InChI=1S/C27H31N9O3/c1-18-14-33(12-13-36(18)23(37)16-35-17-29-21-7-5-10-28-24(21)35)22-8-4-6-19-9-11-34(15-20(19)22)25-30-26(38-2)32-27(31-25)39-3/h4-8,10,17-18H,9,11-16H2,1-3H3/t18-/m1/s1
• InChIKey: LNGUZUIAZCFSNG-GOSISDBHSA-N
• XLogP: 1.93
• TPSA: 114.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396298) is 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is COc1nc(OC)nc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)n1.

What is the InChIKey of 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is LNGUZUIAZCFSNG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-18-14-33(12-13-36(18)23(37)16-35-17-29-21-7-5-10-28-24(21)35)22-8-4-6-19-9-11-34(15-20(19)22)25-30-26(38-2)32-27(31-25)39-3/h4-8,10,17-18H,9,11-16H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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-(4,6-dimethoxy-1,3,5-triazin-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 529.61 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-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 118396298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).