3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol

C26H26N6O5 — CID 163249274

About 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol

3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol (PubChem CID 163249274) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol.

Molecular Properties

• Compound Name: 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol
• PubChem CID: 163249274
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(O)ccc4[N+](=O)[O-])n3)cc1)CC2
• InChI: InChI=1S/C26H26N6O5/c1-36-24-13-18-10-12-30(16-19(18)14-25(24)37-2)11-9-17-3-5-20(6-4-17)31-28-26(27-29-31)22-15-21(33)7-8-23(22)32(34)35/h3-8,13-15,33H,9-12,16H2,1-2H3
• InChIKey: LUVYWYHLTJUUCF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol?

The IUPAC name of 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol (CID 163249274) is 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol.

What is the SMILES notation for 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol?

The canonical SMILES for 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(O)ccc4[N+](=O)[O-])n3)cc1)CC2.

What is the InChIKey of 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol?

The InChIKey is LUVYWYHLTJUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-36-24-13-18-10-12-30(16-19(18)14-25(24)37-2)11-9-17-3-5-20(6-4-17)31-28-26(27-29-31)22-15-21(33)7-8-23(22)32(34)35/h3-8,13-15,33H,9-12,16H2,1-2H3.

What are the key properties of 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol?

3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol has a molecular weight of 502.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-nitrophenol is sourced from PubChem (CID 163249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).