1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one

C23H30N2O3 — CID 109031201

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one (PubChem CID 109031201) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
• PubChem CID: 109031201
• Molecular Formula: C23H30N2O3
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23
• IUPAC Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CCNc1ccc(C(C)C)cc1)CC2
• InChI: InChI=1S/C23H30N2O3/c1-16(2)17-5-7-20(8-6-17)24-11-9-23(26)25-12-10-18-13-21(27-3)22(28-4)14-19(18)15-25/h5-8,13-14,16,24H,9-12,15H2,1-4H3
• InChIKey: WIJTWLVJJCAJET-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one?

The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one (CID 109031201) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one.

What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one?

The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCNc1ccc(C(C)C)cc1)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one?

The InChIKey is WIJTWLVJJCAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16(2)17-5-7-20(8-6-17)24-11-9-23(26)25-12-10-18-13-21(27-3)22(28-4)14-19(18)15-25/h5-8,13-14,16,24H,9-12,15H2,1-4H3.

What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one?

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one is sourced from PubChem (CID 109031201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).