8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate

C36H59N3O9 — CID 158285358

About 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate

8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate (PubChem CID 158285358) has the molecular formula C36H59N3O9 and a molecular weight of 677.88 g/mol. Its IUPAC name is 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate
• PubChem CID: 158285358
• Molecular Formula: C36H59N3O9
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.43
• IUPAC Name: 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate
• SMILES: CNC.COc1ccc(-c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(C)=O)CC3=O)cc1CN1CCN(CCO)CC1.O.[H][H].[H][H]
• InChI: InChI=1S/C34H46N2O8.C2H7N.H2O.2H2/c1-22(40)15-31(42)29(21-39)25(7-13-37)16-23-17-28-27(4-5-30(41)34(28)32(43)18-23)24-3-6-33(44-2)26(19-24)20-36-10-8-35(9-11-36)12-14-38;1-3-2;;;/h3-6,19,23,25,29,37-39,41H,7-18,20-21H2,1-2H3;3H,1-2H3;1H2;2*1H
• InChIKey: UZCAPPJTCNIUFW-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 191.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate?

The IUPAC name of 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate (CID 158285358) is 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate.

What is the SMILES notation for 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate?

The canonical SMILES for 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate is CNC.COc1ccc(-c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(C)=O)CC3=O)cc1CN1CCN(CCO)CC1.O.[H][H].[H][H].

What is the InChIKey of 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate?

The InChIKey is UZCAPPJTCNIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O8.C2H7N.H2O.2H2/c1-22(40)15-31(42)29(21-39)25(7-13-37)16-23-17-28-27(4-5-30(41)34(28)32(43)18-23)24-3-6-33(44-2)26(19-24)20-36-10-8-35(9-11-36)12-14-38;1-3-2;;;/h3-6,19,23,25,29,37-39,41H,7-18,20-21H2,1-2H3;3H,1-2H3;1H2;2*1H.

What are the key properties of 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate?

8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate has a molecular weight of 677.88 g/mol, XLogP of 1.97, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-6-[[5-hydroxy-8-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen;hydrate is sourced from PubChem (CID 158285358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).