2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H29N3O4 — CID 55410711

About 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 55410711) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 55410711
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CN1CCC(c3nc4ccccc4o3)CC1)CC2
• InChI: InChI=1S/C25H29N3O4/c1-30-22-13-18-9-12-28(15-19(18)14-23(22)31-2)24(29)16-27-10-7-17(8-11-27)25-26-20-5-3-4-6-21(20)32-25/h3-6,13-14,17H,7-12,15-16H2,1-2H3
• InChIKey: USEYTIHLNNIFTH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 55410711) is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

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

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CN1CCC(c3nc4ccccc4o3)CC1)CC2.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is USEYTIHLNNIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-30-22-13-18-9-12-28(15-19(18)14-23(22)31-2)24(29)16-27-10-7-17(8-11-27)25-26-20-5-3-4-6-21(20)32-25/h3-6,13-14,17H,7-12,15-16H2,1-2H3.

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

2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 435.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 55410711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).