methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C32H30N2O5 — CID 15230316

About methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 15230316) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 15230316
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)C1Cc2c(ccc(OC)c2Oc2ccc(N)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30N2O5/c1-37-28-18-13-23-20-34(31(35)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22)27(32(36)38-2)19-26(23)30(28)39-25-16-14-24(33)15-17-25/h3-18,27,29H,19-20,33H2,1-2H3
• InChIKey: FTKUXUVNESZDSL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 15230316) is methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(ccc(OC)c2Oc2ccc(N)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is FTKUXUVNESZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-37-28-18-13-23-20-34(31(35)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22)27(32(36)38-2)19-26(23)30(28)39-25-16-14-24(33)15-17-25/h3-18,27,29H,19-20,33H2,1-2H3.

What are the key properties of methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 15230316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).