[1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate

C43H54N2O14 — CID 25174783

About [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate

[1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate (PubChem CID 25174783) has the molecular formula C43H54N2O14 and a molecular weight of 822.90 g/mol. Its IUPAC name is [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate
• PubChem CID: 25174783
• Molecular Formula: C43H54N2O14
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.36
• IUPAC Name: [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate
• SMILES: COCC(COC1CNCC(OCc2cc(OC)c3ccccc3c2)C1c1ccc(OCCCOCc2ccccc2OC)cc1)OC(=O)OCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C43H54N2O14/c1-49-29-36(59-43(46)55-21-19-52-20-22-58-45(47)48)30-57-41-26-44-25-40(56-27-31-23-33-9-4-6-11-37(33)39(24-31)51-3)42(41)32-13-15-35(16-14-32)54-18-8-17-53-28-34-10-5-7-12-38(34)50-2/h4-7,9-16,23-24,36,40-42,44H,8,17-22,25-30H2,1-3H3
• InChIKey: DECPXIPBRKFIDO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 173.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?

The IUPAC name of [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate (CID 25174783) is [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate.

What is the SMILES notation for [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?

The canonical SMILES for [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate is COCC(COC1CNCC(OCc2cc(OC)c3ccccc3c2)C1c1ccc(OCCCOCc2ccccc2OC)cc1)OC(=O)OCCOCCO[N+](=O)[O-].

What is the InChIKey of [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?

The InChIKey is DECPXIPBRKFIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N2O14/c1-49-29-36(59-43(46)55-21-19-52-20-22-58-45(47)48)30-57-41-26-44-25-40(56-27-31-23-33-9-4-6-11-37(33)39(24-31)51-3)42(41)32-13-15-35(16-14-32)54-18-8-17-53-28-34-10-5-7-12-38(34)50-2/h4-7,9-16,23-24,36,40-42,44H,8,17-22,25-30H2,1-3H3.

What are the key properties of [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate?

[1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate has a molecular weight of 822.90 g/mol, XLogP of 5.89, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methoxy-3-[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-yl] 2-(2-nitrooxyethoxy)ethyl carbonate is sourced from PubChem (CID 25174783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).