6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one

C40H50N2O10 — CID 70303591

About 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one

6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one (PubChem CID 70303591) has the molecular formula C40H50N2O10 and a molecular weight of 718.84 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one
• PubChem CID: 70303591
• Molecular Formula: C40H50N2O10
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.35
• IUPAC Name: 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one
• SMILES: COc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)CCCCCON(O)O)CC2OCc2cc(OC)c3ccccc3c2)cc1
• InChI: InChI=1S/C40H50N2O10/c1-47-36-14-8-6-12-32(36)28-49-20-10-21-50-33-18-16-30(17-19-33)40-35(43)25-41(39(44)15-4-3-9-22-52-42(45)46)26-38(40)51-27-29-23-31-11-5-7-13-34(31)37(24-29)48-2/h5-8,11-14,16-19,23-24,35,38,40,43,45-46H,3-4,9-10,15,20-22,25-28H2,1-2H3
• InChIKey: AYKRYULVQASNHZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one?

The IUPAC name of 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one (CID 70303591) is 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one.

What is the SMILES notation for 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one?

The canonical SMILES for 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one is COc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)CCCCCON(O)O)CC2OCc2cc(OC)c3ccccc3c2)cc1.

What is the InChIKey of 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one?

The InChIKey is AYKRYULVQASNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O10/c1-47-36-14-8-6-12-32(36)28-49-20-10-21-50-33-18-16-30(17-19-33)40-35(43)25-41(39(44)15-4-3-9-22-52-42(45)46)26-38(40)51-27-29-23-31-11-5-7-13-34(31)37(24-29)48-2/h5-8,11-14,16-19,23-24,35,38,40,43,45-46H,3-4,9-10,15,20-22,25-28H2,1-2H3.

What are the key properties of 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one?

6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one has a molecular weight of 718.84 g/mol, XLogP of 6.29, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 70303591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).