(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one

C28H33N3O5 — CID 159465289

About (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one

(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one (PubChem CID 159465289) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one
• PubChem CID: 159465289
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1cccc(NC3COC3)c1)C2
• InChI: InChI=1S/C28H33N3O5/c1-19-26-9-10-31(13-21(26)5-8-28(19)35-17-25-12-29-18-36-25)14-24(32)6-7-27(33)20-3-2-4-22(11-20)30-23-15-34-16-23/h2-5,8,11-12,18,23-24,30,32H,6-7,9-10,13-17H2,1H3/t24-/m0/s1
• InChIKey: ZPPCHJHPJQZLNI-DEOSSOPVSA-N
• XLogP: 3.75
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one?

The IUPAC name of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one (CID 159465289) is (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one.

What is the SMILES notation for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one?

The canonical SMILES for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1cccc(NC3COC3)c1)C2.

What is the InChIKey of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one?

The InChIKey is ZPPCHJHPJQZLNI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-19-26-9-10-31(13-21(26)5-8-28(19)35-17-25-12-29-18-36-25)14-24(32)6-7-27(33)20-3-2-4-22(11-20)30-23-15-34-16-23/h2-5,8,11-12,18,23-24,30,32H,6-7,9-10,13-17H2,1H3/t24-/m0/s1.

What are the key properties of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one?

(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one has a molecular weight of 491.59 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(oxetan-3-ylamino)phenyl]pentan-1-one is sourced from PubChem (CID 159465289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).