azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone

C23H29N3O3 — CID 109160960

About azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone

azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone (PubChem CID 109160960) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
• PubChem CID: 109160960
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
• SMILES: COc1cc2c(cc1OC)CN(c1ccc(C(=O)N3CCCCCC3)cn1)CC2
• InChI: InChI=1S/C23H29N3O3/c1-28-20-13-17-9-12-26(16-19(17)14-21(20)29-2)22-8-7-18(15-24-22)23(27)25-10-5-3-4-6-11-25/h7-8,13-15H,3-6,9-12,16H2,1-2H3
• InChIKey: YWYNEOVWNPSGNU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?

The IUPAC name of azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone (CID 109160960) is azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone.

What is the SMILES notation for azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?

The canonical SMILES for azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone is COc1cc2c(cc1OC)CN(c1ccc(C(=O)N3CCCCCC3)cn1)CC2.

What is the InChIKey of azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?

The InChIKey is YWYNEOVWNPSGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-28-20-13-17-9-12-26(16-19(17)14-21(20)29-2)22-8-7-18(15-24-22)23(27)25-10-5-3-4-6-11-25/h7-8,13-15H,3-6,9-12,16H2,1-2H3.

What are the key properties of azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?

azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 109160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).