[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate

C29H32N2O9S — CID 11353744

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate (PubChem CID 11353744) has the molecular formula C29H32N2O9S and a molecular weight of 584.65 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate
• PubChem CID: 11353744
• Molecular Formula: C29H32N2O9S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.18
• IUPAC Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)OC1(c2ccc([N+](=O)[O-])s2)CCN(C)CC1
• InChI: InChI=1S/C29H32N2O9S/c1-30-14-12-29(13-15-30,25-10-11-26(41-25)31(33)34)40-28(32)39-22-16-19(8-9-21(22)35-2)6-7-20-17-23(36-3)27(38-5)24(18-20)37-4/h6-11,16-18H,12-15H2,1-5H3/b7-6-
• InChIKey: PRSAKYCJDYGAAU-SREVYHEPSA-N
• XLogP: 6.00
• TPSA: 118.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate?

The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate (CID 11353744) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate.

What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate?

The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)OC1(c2ccc([N+](=O)[O-])s2)CCN(C)CC1.

What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate?

The InChIKey is PRSAKYCJDYGAAU-SREVYHEPSA-N. The full InChI is InChI=1S/C29H32N2O9S/c1-30-14-12-29(13-15-30,25-10-11-26(41-25)31(33)34)40-28(32)39-22-16-19(8-9-21(22)35-2)6-7-20-17-23(36-3)27(38-5)24(18-20)37-4/h6-11,16-18H,12-15H2,1-5H3/b7-6-.

What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate?

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate has a molecular weight of 584.65 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] [1-methyl-4-(5-nitrothiophen-2-yl)piperidin-4-yl] carbonate is sourced from PubChem (CID 11353744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).