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

C32H33N7O2 — CID 118396311

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

1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone (PubChem CID 118396311) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone.

Molecular Properties

• Compound Name: 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone
• PubChem CID: 118396311
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(C(=O)Cn2ccc4ccccc42)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C32H33N7O2/c1-23-18-36(16-17-39(23)31(41)21-38-22-34-27-8-5-13-33-32(27)38)29-10-4-7-24-11-15-37(19-26(24)29)30(40)20-35-14-12-25-6-2-3-9-28(25)35/h2-10,12-14,22-23H,11,15-21H2,1H3/t23-/m1/s1
• InChIKey: FFJXSEBSWSYAMK-HSZRJFAPSA-N
• XLogP: 3.71
• TPSA: 79.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone (CID 118396311) is 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone.

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

The canonical SMILES for 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone is C[C@@H]1CN(c2cccc3c2CN(C(=O)Cn2ccc4ccccc42)CC3)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is FFJXSEBSWSYAMK-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-23-18-36(16-17-39(23)31(41)21-38-22-34-27-8-5-13-33-32(27)38)29-10-4-7-24-11-15-37(19-26(24)29)30(40)20-35-14-12-25-6-2-3-9-28(25)35/h2-10,12-14,22-23H,11,15-21H2,1H3/t23-/m1/s1.

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

1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone has a molecular weight of 547.66 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone is sourced from PubChem (CID 118396311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).