1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol

C24H29N3O3 — CID 45173564

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 45173564) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 45173564
• Molecular Formula: C24H29N3O3
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.22
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
• SMILES: CN(Cc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)Cc1ccon1
• InChI: InChI=1S/C24H29N3O3/c1-26(16-22-11-13-30-25-22)14-19-6-8-24(9-7-19)29-18-23(28)17-27-12-10-20-4-2-3-5-21(20)15-27/h2-9,11,13,23,28H,10,12,14-18H2,1H3
• InChIKey: BPSLYWJFVIKIKJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 61.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol (CID 45173564) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol is CN(Cc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)Cc1ccon1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

The InChIKey is BPSLYWJFVIKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-26(16-22-11-13-30-25-22)14-19-6-8-24(9-7-19)29-18-23(28)17-27-12-10-20-4-2-3-5-21(20)15-27/h2-9,11,13,23,28H,10,12,14-18H2,1H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45173564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).