N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide

C31H39N5O5 — CID 158450710

About N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide

N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide (PubChem CID 158450710) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide
• PubChem CID: 158450710
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide
• SMILES: CCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)ccn2)CC1
• InChI: InChI=1S/C31H39N5O5/c1-2-30(38)36-11-6-22(7-12-36)13-26-14-24(5-9-33-26)31(39)34-16-27(37)19-35-10-8-23-15-28(4-3-25(23)18-35)40-20-29-17-32-21-41-29/h3-5,9,14-15,17,21-22,27,37H,2,6-8,10-13,16,18-20H2,1H3,(H,34,39)/t27-/m0/s1
• InChIKey: HDYGFHCJSPCYIO-MHZLTWQESA-N
• XLogP: 2.99
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide (CID 158450710) is N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide is CCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)ccn2)CC1.

What is the InChIKey of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide?

The InChIKey is HDYGFHCJSPCYIO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39N5O5/c1-2-30(38)36-11-6-22(7-12-36)13-26-14-24(5-9-33-26)31(39)34-16-27(37)19-35-10-8-23-15-28(4-3-25(23)18-35)40-20-29-17-32-21-41-29/h3-5,9,14-15,17,21-22,27,37H,2,6-8,10-13,16,18-20H2,1H3,(H,34,39)/t27-/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide?

N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158450710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).