N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide

C27H29N3O5 — CID 20646975

About N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide

N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide (PubChem CID 20646975) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
• PubChem CID: 20646975
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
• SMILES: COc1cc2c(cc1OC)CN(CC(C)c1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C27H29N3O5/c1-18(16-29-13-12-20-14-25(34-2)26(35-3)15-21(20)17-29)19-8-10-22(11-9-19)28-27(31)23-6-4-5-7-24(23)30(32)33/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,28,31)
• InChIKey: TYWHUAJYLCIELM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide?

The IUPAC name of N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide (CID 20646975) is N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide.

What is the SMILES notation for N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide?

The canonical SMILES for N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide is COc1cc2c(cc1OC)CN(CC(C)c1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2.

What is the InChIKey of N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide?

The InChIKey is TYWHUAJYLCIELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18(16-29-13-12-20-14-25(34-2)26(35-3)15-21(20)17-29)19-8-10-22(11-9-19)28-27(31)23-6-4-5-7-24(23)30(32)33/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,28,31).

What are the key properties of N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide?

N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide has a molecular weight of 475.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 20646975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).