2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide

C34H39N5O5 — CID 175858672

About 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide

2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (PubChem CID 175858672) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
• PubChem CID: 175858672
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
• SMILES: NC(=O)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1CC(O)CN1CCc2cc(OCc3cnco3)ccc2C1
• InChI: InChI=1S/C34H39N5O5/c35-34(41)33-4-3-31(44-29-8-13-38(14-9-29)19-24-5-10-36-11-6-24)17-27(33)15-28(40)21-39-12-7-25-16-30(2-1-26(25)20-39)42-22-32-18-37-23-43-32/h1-6,10-11,16-18,23,28-29,40H,7-9,12-15,19-22H2,(H2,35,41)
• InChIKey: HNNLYEMCKUHCPA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?

The IUPAC name of 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (CID 175858672) is 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.

What is the SMILES notation for 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?

The canonical SMILES for 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is NC(=O)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1CC(O)CN1CCc2cc(OCc3cnco3)ccc2C1.

What is the InChIKey of 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?

The InChIKey is HNNLYEMCKUHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c35-34(41)33-4-3-31(44-29-8-13-38(14-9-29)19-24-5-10-36-11-6-24)17-27(33)15-28(40)21-39-12-7-25-16-30(2-1-26(25)20-39)42-22-32-18-37-23-43-32/h1-6,10-11,16-18,23,28-29,40H,7-9,12-15,19-22H2,(H2,35,41).

What are the key properties of 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide?

2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 597.72 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 175858672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).