3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide

C36H64N6O5 — CID 162458263

About 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide

3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide (PubChem CID 162458263) has the molecular formula C36H64N6O5 and a molecular weight of 660.95 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide
• PubChem CID: 162458263
• Molecular Formula: C36H64N6O5
• Molecular Weight: 660.95 g/mol
• Exact Mass: 660.49
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide
• SMILES: CC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)CC(N3CCCCC3)C2)CC1
• InChI: InChI=1S/C36H64N6O5/c1-25-35(47-24-38-25)23-46-34-7-6-28-21-40(13-8-27(28)18-34)22-33(44)20-37-36(45)29-16-31(19-32(17-29)42-11-4-3-5-12-42)39-30-9-14-41(15-10-30)26(2)43/h25,27-35,38-39,44H,3-24H2,1-2H3,(H,37,45)/t25?,27?,28?,29?,31?,32?,33-,34?,35?/m0/s1
• InChIKey: UQXRSQLJPFBSQG-DAXYPKLPSA-N
• XLogP: 1.93
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.95
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide (CID 162458263) is 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide is CC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)CC(N3CCCCC3)C2)CC1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide?

The InChIKey is UQXRSQLJPFBSQG-DAXYPKLPSA-N. The full InChI is InChI=1S/C36H64N6O5/c1-25-35(47-24-38-25)23-46-34-7-6-28-21-40(13-8-27(28)18-34)22-33(44)20-37-36(45)29-16-31(19-32(17-29)42-11-4-3-5-12-42)39-30-9-14-41(15-10-30)26(2)43/h25,27-35,38-39,44H,3-24H2,1-2H3,(H,37,45)/t25?,27?,28?,29?,31?,32?,33-,34?,35?/m0/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide?

3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide has a molecular weight of 660.95 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-5-piperidin-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162458263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).