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

C36H48N6O5 — CID 158413357

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

2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 158413357) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 158413357
• Molecular Formula: C36H48N6O5
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.37
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)cc(C3CCCCC3)n2)CC1
• InChI: InChI=1S/C36H48N6O5/c1-24-34(47-23-38-24)22-46-32-9-8-28-20-41(13-10-27(28)16-32)21-31(44)19-37-36(45)29-17-33(26-6-4-3-5-7-26)40-35(18-29)39-30-11-14-42(15-12-30)25(2)43/h8-9,16-18,23,26,30-31,44H,3-7,10-15,19-22H2,1-2H3,(H,37,45)(H,39,40)/t31-/m0/s1
• InChIKey: GZOUMFYQEKKXKO-HKBQPEDESA-N
• XLogP: 4.58
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 158413357) is 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)cc(C3CCCCC3)n2)CC1.

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

The InChIKey is GZOUMFYQEKKXKO-HKBQPEDESA-N. The full InChI is InChI=1S/C36H48N6O5/c1-24-34(47-23-38-24)22-46-32-9-8-28-20-41(13-10-27(28)16-32)21-31(44)19-37-36(45)29-17-33(26-6-4-3-5-7-26)40-35(18-29)39-30-11-14-42(15-12-30)25(2)43/h8-9,16-18,23,26,30-31,44H,3-7,10-15,19-22H2,1-2H3,(H,37,45)(H,39,40)/t31-/m0/s1.

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

2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-6-cyclohexyl-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 158413357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).