tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C39H40BrN3O4 — CID 175482091

About tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175482091) has the molecular formula C39H40BrN3O4 and a molecular weight of 694.67 g/mol. Its IUPAC name is tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175482091
• Molecular Formula: C39H40BrN3O4
• Molecular Weight: 694.67 g/mol
• Exact Mass: 693.22
• IUPAC Name: tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCc4ccc(OC(c5ccccc5)c5ccc(Br)cc5)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C39H40BrN3O4/c1-39(2,3)47-38(44)29-12-16-34-35(22-29)43(24-33-18-20-45-33)36(41-34)25-42-19-17-26-11-15-32(21-30(26)23-42)46-37(27-7-5-4-6-8-27)28-9-13-31(40)14-10-28/h4-16,21-22,33,37H,17-20,23-25H2,1-3H3/t33-,37?/m0/s1
• InChIKey: XCMIIJVFGMBHQR-AYZYUMGXSA-N
• XLogP: 8.27
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.67
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175482091) is tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCc4ccc(OC(c5ccccc5)c5ccc(Br)cc5)cc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is XCMIIJVFGMBHQR-AYZYUMGXSA-N. The full InChI is InChI=1S/C39H40BrN3O4/c1-39(2,3)47-38(44)29-12-16-34-35(22-29)43(24-33-18-20-45-33)36(41-34)25-42-19-17-26-11-15-32(21-30(26)23-42)46-37(27-7-5-4-6-8-27)28-9-13-31(40)14-10-28/h4-16,21-22,33,37H,17-20,23-25H2,1-3H3/t33-,37?/m0/s1.

What are the key properties of tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 694.67 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-[(4-bromophenyl)-phenylmethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175482091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).