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

C35H41N5O5 — CID 159233964

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

N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (PubChem CID 159233964) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
• PubChem CID: 159233964
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
• SMILES: Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccc(OC3CCN(Cc4ccncc4)CC3)cc1)C2
• InChI: InChI=1S/C35H41N5O5/c1-25-34(44-24-38-25)23-43-33-7-4-29-21-40(15-10-28(29)18-33)22-30(41)19-37-35(42)27-2-5-31(6-3-27)45-32-11-16-39(17-12-32)20-26-8-13-36-14-9-26/h2-9,13-14,18,24,30,32,41H,10-12,15-17,19-23H2,1H3,(H,37,42)/t30-/m0/s1
• InChIKey: KTFXEECFYJCMKS-PMERELPUSA-N
• XLogP: 4.15
• TPSA: 113.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (CID 159233964) is N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide.

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

The canonical SMILES for N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccc(OC3CCN(Cc4ccncc4)CC3)cc1)C2.

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

The InChIKey is KTFXEECFYJCMKS-PMERELPUSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-25-34(44-24-38-25)23-43-33-7-4-29-21-40(15-10-28(29)18-33)22-30(41)19-37-35(42)27-2-5-31(6-3-27)45-32-11-16-39(17-12-32)20-26-8-13-36-14-9-26/h2-9,13-14,18,24,30,32,41H,10-12,15-17,19-23H2,1H3,(H,37,42)/t30-/m0/s1.

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

N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 611.74 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 159233964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).