[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C38H61N3O8 — CID 162837237

About [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162837237) has the molecular formula C38H61N3O8 and a molecular weight of 687.92 g/mol. Its IUPAC name is [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162837237
• Molecular Formula: C38H61N3O8
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.45
• IUPAC Name: [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CCCCC(CCC(O)CNC)C(CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O
• InChI: InChI=1S/C38H61N3O8/c1-5-6-9-28(12-14-30(43)25-39-3)32(48-26(2)42)23-34(49-36(46)38-17-8-7-10-29(38)13-16-35(45)41-38)37(18-20-40-21-19-37)24-27-11-15-31(44)33(22-27)47-4/h11,15,22,28-30,32,34,39-40,43-44H,5-10,12-14,16-21,23-25H2,1-4H3,(H,41,45)
• InChIKey: KACQNOXQVUYDPU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 155.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162837237) is [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CCCCC(CCC(O)CNC)C(CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O.

What is the InChIKey of [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is KACQNOXQVUYDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N3O8/c1-5-6-9-28(12-14-30(43)25-39-3)32(48-26(2)42)23-34(49-36(46)38-17-8-7-10-29(38)13-16-35(45)41-38)37(18-20-40-21-19-37)24-27-11-15-31(44)33(22-27)47-4/h11,15,22,28-30,32,34,39-40,43-44H,5-10,12-14,16-21,23-25H2,1-4H3,(H,41,45).

What are the key properties of [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 687.92 g/mol, XLogP of 4.55, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162837237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).