1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol

C53H64N4O6 — CID 145030812

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol (PubChem CID 145030812) has the molecular formula C53H64N4O6 and a molecular weight of 853.12 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol
• PubChem CID: 145030812
• Molecular Formula: C53H64N4O6
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.48
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol
• SMILES: OC(COc1ccc(OCC(O)CN2Cc3ccccc3C(c3cccc(N4CCCC(OCC(O)CN5CCc6ccccc6C5)C4)c3)C2)cc1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C53H64N4O6/c58-46(31-54-25-22-39-9-1-3-11-42(39)28-54)36-61-49-18-20-50(21-19-49)62-37-48(60)33-56-30-44-13-5-6-17-52(44)53(35-56)41-14-7-15-45(27-41)57-24-8-16-51(34-57)63-38-47(59)32-55-26-23-40-10-2-4-12-43(40)29-55/h1-7,9-15,17-21,27,46-48,51,53,58-60H,8,16,22-26,28-38H2
• InChIKey: YIZRNTHPPLIRMV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 101.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol (CID 145030812) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol is OC(COc1ccc(OCC(O)CN2Cc3ccccc3C(c3cccc(N4CCCC(OCC(O)CN5CCc6ccccc6C5)C4)c3)C2)cc1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol?

The InChIKey is YIZRNTHPPLIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N4O6/c58-46(31-54-25-22-39-9-1-3-11-42(39)28-54)36-61-49-18-20-50(21-19-49)62-37-48(60)33-56-30-44-13-5-6-17-52(44)53(35-56)41-14-7-15-45(27-41)57-24-8-16-51(34-57)63-38-47(59)32-55-26-23-40-10-2-4-12-43(40)29-55/h1-7,9-15,17-21,27,46-48,51,53,58-60H,8,16,22-26,28-38H2.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol has a molecular weight of 853.12 g/mol, XLogP of 6.28, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[3-[2-[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]piperidin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 145030812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).