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

C32H39N5O5 — CID 158146623

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

2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 158146623) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 158146623
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CN(C(=O)C4CCC4)C3)c1)C2
• InChI: InChI=1S/C32H39N5O5/c1-21-29-8-10-36(17-25(29)5-6-30(21)41-19-28-14-33-20-42-28)18-27(38)13-35-31(39)24-7-9-34-26(12-24)11-22-15-37(16-22)32(40)23-3-2-4-23/h5-7,9,12,14,20,22-23,27,38H,2-4,8,10-11,13,15-19H2,1H3,(H,35,39)/t27-/m0/s1
• InChIKey: FUPCMXGAEOQTFA-MHZLTWQESA-N
• XLogP: 2.91
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 158146623) is 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CN(C(=O)C4CCC4)C3)c1)C2.

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

The InChIKey is FUPCMXGAEOQTFA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39N5O5/c1-21-29-8-10-36(17-25(29)5-6-30(21)41-19-28-14-33-20-42-28)18-27(38)13-35-31(39)24-7-9-34-26(12-24)11-22-15-37(16-22)32(40)23-3-2-4-23/h5-7,9,12,14,20,22-23,27,38H,2-4,8,10-11,13,15-19H2,1H3,(H,35,39)/t27-/m0/s1.

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

2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 158146623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).