[4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate

C42H52N2O12 — CID 25175114

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

[4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate (PubChem CID 25175114) has the molecular formula C42H52N2O12 and a molecular weight of 776.88 g/mol. Its IUPAC name is [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate.

Molecular Properties

• Compound Name: [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate
• PubChem CID: 25175114
• Molecular Formula: C42H52N2O12
• Molecular Weight: 776.88 g/mol
• Exact Mass: 776.35
• IUPAC Name: [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate
• SMILES: COCC(O)COC1CN(C(=O)CCCO[N+](=O)[O-])CC(OCc2cc(OC)c3ccccc3c2)C1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C42H52N2O12/c1-49-28-34(45)29-55-40-25-43(41(46)14-8-21-56-44(47)48)24-39(54-26-30-22-32-10-4-6-12-36(32)38(23-30)51-3)42(40)31-15-17-35(18-16-31)53-20-9-19-52-27-33-11-5-7-13-37(33)50-2/h4-7,10-13,15-18,22-23,34,39-40,42,45H,8-9,14,19-21,24-29H2,1-3H3
• InChIKey: UZVRYWTTXPJWKR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 157.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.88
LogP ≤ 5	5.73
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 [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate?

The IUPAC name of [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate (CID 25175114) is [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate.

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

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

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

The InChIKey is UZVRYWTTXPJWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O12/c1-49-28-34(45)29-55-40-25-43(41(46)14-8-21-56-44(47)48)24-39(54-26-30-22-32-10-4-6-12-36(32)38(23-30)51-3)42(40)31-15-17-35(18-16-31)53-20-9-19-52-27-33-11-5-7-13-37(33)50-2/h4-7,10-13,15-18,22-23,34,39-40,42,45H,8-9,14,19-21,24-29H2,1-3H3.

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

[4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate has a molecular weight of 776.88 g/mol, XLogP of 5.73, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate is sourced from PubChem (CID 25175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).