2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde

C28H40N2O5 — CID 134409806

About 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde

2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde (PubChem CID 134409806) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde
• PubChem CID: 134409806
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde
• SMILES: COc1cc(CC=O)c(CCN(C)CCCN(C)CC2Cc3cc(OC)c(OC)cc32)cc1OC
• InChI: InChI=1S/C28H40N2O5/c1-29(12-8-20-15-25(32-3)26(33-4)16-21(20)9-13-31)10-7-11-30(2)19-23-14-22-17-27(34-5)28(35-6)18-24(22)23/h13,15-18,23H,7-12,14,19H2,1-6H3
• InChIKey: WJBUEURQYUXKLL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde?

The IUPAC name of 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde (CID 134409806) is 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde.

What is the SMILES notation for 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde?

The canonical SMILES for 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde is COc1cc(CC=O)c(CCN(C)CCCN(C)CC2Cc3cc(OC)c(OC)cc32)cc1OC.

What is the InChIKey of 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde?

The InChIKey is WJBUEURQYUXKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-29(12-8-20-15-25(32-3)26(33-4)16-21(20)9-13-31)10-7-11-30(2)19-23-14-22-17-27(34-5)28(35-6)18-24(22)23/h13,15-18,23H,7-12,14,19H2,1-6H3.

What are the key properties of 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde?

2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde has a molecular weight of 484.64 g/mol, XLogP of 3.60, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde is sourced from PubChem (CID 134409806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).