6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

C31H40N6O5 — CID 161417737

About 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 161417737) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 161417737
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CC[C@H](Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)ncn2)C[C@H]1C
• InChI: InChI=1S/C31H40N6O5/c1-20-10-23(6-9-37(20)22(3)38)11-26-13-29(34-18-33-26)31(40)32-14-27(39)16-36-8-7-24-12-28(5-4-25(24)15-36)41-17-30-21(2)35-19-42-30/h4-5,12-13,18-20,23,27,39H,6-11,14-17H2,1-3H3,(H,32,40)/t20-,23+,27+/m1/s1
• InChIKey: VWHQXWITJVBQNT-CGHRXAFASA-N
• XLogP: 2.69
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 161417737) is 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is CC(=O)N1CC[C@H](Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)ncn2)C[C@H]1C.

What is the InChIKey of 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The InChIKey is VWHQXWITJVBQNT-CGHRXAFASA-N. The full InChI is InChI=1S/C31H40N6O5/c1-20-10-23(6-9-37(20)22(3)38)11-26-13-29(34-18-33-26)31(40)32-14-27(39)16-36-8-7-24-12-28(5-4-25(24)15-36)41-17-30-21(2)35-19-42-30/h4-5,12-13,18-20,23,27,39H,6-11,14-17H2,1-3H3,(H,32,40)/t20-,23+,27+/m1/s1.

What are the key properties of 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,4S)-1-acetyl-2-methylpiperidin-4-yl]methyl]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 161417737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).