methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C26H25ClN2O5 — CID 92773263

About methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92773263) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
• PubChem CID: 92773263
• Molecular Formula: C26H25ClN2O5
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.15
• IUPAC Name: methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H25ClN2O5/c1-32-22-14-16-12-13-29(26(31)28-21-11-7-5-9-18(21)25(30)34-3)24(19(16)15-23(22)33-2)17-8-4-6-10-20(17)27/h4-11,14-15,24H,12-13H2,1-3H3,(H,28,31)/t24-/m0/s1
• InChIKey: OVSIWTXOPHRZGC-DEOSSOPVSA-N
• XLogP: 5.32
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92773263) is methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1Cl.

What is the InChIKey of methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

The InChIKey is OVSIWTXOPHRZGC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-32-22-14-16-12-13-29(26(31)28-21-11-7-5-9-18(21)25(30)34-3)24(19(16)15-23(22)33-2)17-8-4-6-10-20(17)27/h4-11,14-15,24H,12-13H2,1-3H3,(H,28,31)/t24-/m0/s1.

What are the key properties of methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?

methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 480.95 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).