6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

C34H62N8O5 — CID 162458221

About 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (PubChem CID 162458221) has the molecular formula C34H62N8O5 and a molecular weight of 662.92 g/mol. Its IUPAC name is 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 162458221
• Molecular Formula: C34H62N8O5
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.48
• IUPAC Name: 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• SMILES: CC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)NC(N3CCCCC3)N2)CC1
• InChI: InChI=1S/C34H62N8O5/c1-23-31(47-22-36-23)21-46-29-7-6-26-19-40(13-8-25(26)16-29)20-28(44)18-35-33(45)30-17-32(37-27-9-14-41(15-10-27)24(2)43)39-34(38-30)42-11-4-3-5-12-42/h23,25-32,34,36-39,44H,3-22H2,1-2H3,(H,35,45)/t23?,25?,26?,28-,29?,30?,31?,32?,34?/m0/s1
• InChIKey: COLUOKYAQDEEPT-MSDIAXJXSA-N
• XLogP: -0.05
• TPSA: 142.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (CID 162458221) is 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is CC(=O)N1CCC(NC2CC(C(=O)NC[C@H](O)CN3CCC4CC(OCC5OCNC5C)CCC4C3)NC(N3CCCCC3)N2)CC1.

What is the InChIKey of 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The InChIKey is COLUOKYAQDEEPT-MSDIAXJXSA-N. The full InChI is InChI=1S/C34H62N8O5/c1-23-31(47-22-36-23)21-46-29-7-6-26-19-40(13-8-25(26)16-29)20-28(44)18-35-33(45)30-17-32(37-27-9-14-41(15-10-27)24(2)43)39-34(38-30)42-11-4-3-5-12-42/h23,25-32,34,36-39,44H,3-22H2,1-2H3,(H,35,45)/t23?,25?,26?,28-,29?,30?,31?,32?,34?/m0/s1.

What are the key properties of 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide has a molecular weight of 662.92 g/mol, XLogP of -0.05, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(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]-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 162458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).