[3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate

C46H52N2O12 — CID 25175281

About [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate

[3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate (PubChem CID 25175281) has the molecular formula C46H52N2O12 and a molecular weight of 824.92 g/mol. Its IUPAC name is [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate
• PubChem CID: 25175281
• Molecular Formula: C46H52N2O12
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.35
• IUPAC Name: [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate
• SMILES: COCC(O)COC1CN(C(=O)c2cccc(CO[N+](=O)[O-])c2)CC(OCc2cc(OC)c3ccccc3c2)C1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C46H52N2O12/c1-53-30-38(49)31-59-44-26-47(46(50)36-13-8-10-32(22-36)28-60-48(51)52)25-43(58-27-33-23-35-11-4-6-14-40(35)42(24-33)55-3)45(44)34-16-18-39(19-17-34)57-21-9-20-56-29-37-12-5-7-15-41(37)54-2/h4-8,10-19,22-24,38,43-45,49H,9,20-21,25-31H2,1-3H3
• InChIKey: UWKGGXDRZTYFOL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 157.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate?

The IUPAC name of [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate (CID 25175281) is [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate.

What is the SMILES notation for [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate?

The canonical SMILES for [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate is COCC(O)COC1CN(C(=O)c2cccc(CO[N+](=O)[O-])c2)CC(OCc2cc(OC)c3ccccc3c2)C1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate?

The InChIKey is UWKGGXDRZTYFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O12/c1-53-30-38(49)31-59-44-26-47(46(50)36-13-8-10-32(22-36)28-60-48(51)52)25-43(58-27-33-23-35-11-4-6-14-40(35)42(24-33)55-3)45(44)34-16-18-39(19-17-34)57-21-9-20-56-29-37-12-5-7-15-41(37)54-2/h4-8,10-19,22-24,38,43-45,49H,9,20-21,25-31H2,1-3H3.

What are the key properties of [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate?

[3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate has a molecular weight of 824.92 g/mol, XLogP of 6.77, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate is sourced from PubChem (CID 25175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).