ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate

C39H40N2O5 — CID 175021992

About ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate

ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate (PubChem CID 175021992) has the molecular formula C39H40N2O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate
• PubChem CID: 175021992
• Molecular Formula: C39H40N2O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.29
• IUPAC Name: ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1nocc1-c1ccc2c(c1-c1cc(C(C)C)c(OCc3ccccc3)cc1OCc1ccccc1)CCN(C)C2
• InChI: InChI=1S/C39H40N2O5/c1-5-43-39(42)38-34(25-46-40-38)31-17-16-29-22-41(4)19-18-30(29)37(31)33-20-32(26(2)3)35(44-23-27-12-8-6-9-13-27)21-36(33)45-24-28-14-10-7-11-15-28/h6-17,20-21,25-26H,5,18-19,22-24H2,1-4H3
• InChIKey: NSAAVLQCNKMKBN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate (CID 175021992) is ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1nocc1-c1ccc2c(c1-c1cc(C(C)C)c(OCc3ccccc3)cc1OCc1ccccc1)CCN(C)C2.

What is the InChIKey of ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate?

The InChIKey is NSAAVLQCNKMKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O5/c1-5-43-39(42)38-34(25-46-40-38)31-17-16-29-22-41(4)19-18-30(29)37(31)33-20-32(26(2)3)35(44-23-27-12-8-6-9-13-27)21-36(33)45-24-28-14-10-7-11-15-28/h6-17,20-21,25-26H,5,18-19,22-24H2,1-4H3.

What are the key properties of ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate?

ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 175021992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).