5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate

C41H52N2O11 — CID 70298435

About 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate

5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate (PubChem CID 70298435) has the molecular formula C41H52N2O11 and a molecular weight of 748.87 g/mol. Its IUPAC name is 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate.

Molecular Properties

• Compound Name: 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate
• PubChem CID: 70298435
• Molecular Formula: C41H52N2O11
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.36
• IUPAC Name: 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate
• SMILES: COc1ccccc1COCCCOc1ccc(C2C(COC(=O)OCCCCCON(O)O)CNCC2OCc2cc(OC)c3ccccc3c2)cc1
• InChI: InChI=1S/C41H52N2O11/c1-47-37-14-7-5-12-33(37)28-49-19-10-21-50-35-17-15-31(16-18-35)40-34(29-53-41(44)51-20-8-3-9-22-54-43(45)46)25-42-26-39(40)52-27-30-23-32-11-4-6-13-36(32)38(24-30)48-2/h4-7,11-18,23-24,34,39-40,42,45-46H,3,8-10,19-22,25-29H2,1-2H3
• InChIKey: IPRJOEXPBBSKGU-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate?

The IUPAC name of 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate (CID 70298435) is 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate.

What is the SMILES notation for 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate?

The canonical SMILES for 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate is COc1ccccc1COCCCOc1ccc(C2C(COC(=O)OCCCCCON(O)O)CNCC2OCc2cc(OC)c3ccccc3c2)cc1.

What is the InChIKey of 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate?

The InChIKey is IPRJOEXPBBSKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O11/c1-47-37-14-7-5-12-33(37)28-49-19-10-21-50-35-17-15-31(16-18-35)40-34(29-53-41(44)51-20-8-3-9-22-54-43(45)46)25-42-26-39(40)52-27-30-23-32-11-4-6-13-36(32)38(24-30)48-2/h4-7,11-18,23-24,34,39-40,42,45-46H,3,8-10,19-22,25-29H2,1-2H3.

What are the key properties of 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate?

5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate has a molecular weight of 748.87 g/mol, XLogP of 7.07, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dihydroxyamino)oxypentyl [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl carbonate is sourced from PubChem (CID 70298435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).