N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide

C28H34N4O5 — CID 166672304

About N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide

N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide (PubChem CID 166672304) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide
• PubChem CID: 166672304
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide
• SMILES: Cc1ncoc1COc1ccc2c(c1C)CCN(CC(O)CNC(=O)c1cccc(NC3COC3)c1)C2
• InChI: InChI=1S/C28H34N4O5/c1-18-25-8-9-32(12-21(25)6-7-26(18)36-16-27-19(2)30-17-37-27)13-24(33)11-29-28(34)20-4-3-5-22(10-20)31-23-14-35-15-23/h3-7,10,17,23-24,31,33H,8-9,11-16H2,1-2H3,(H,29,34)
• InChIKey: JUWCYHIQGOXCFM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 109.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide?

The IUPAC name of N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide (CID 166672304) is N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide.

What is the SMILES notation for N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide?

The canonical SMILES for N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide is Cc1ncoc1COc1ccc2c(c1C)CCN(CC(O)CNC(=O)c1cccc(NC3COC3)c1)C2.

What is the InChIKey of N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide?

The InChIKey is JUWCYHIQGOXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18-25-8-9-32(12-21(25)6-7-26(18)36-16-27-19(2)30-17-37-27)13-24(33)11-29-28(34)20-4-3-5-22(10-20)31-23-14-35-15-23/h3-7,10,17,23-24,31,33H,8-9,11-16H2,1-2H3,(H,29,34).

What are the key properties of N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide?

N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide has a molecular weight of 506.60 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-(oxetan-3-ylamino)benzamide is sourced from PubChem (CID 166672304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).