tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H36BrNO4 — CID 70316514

About tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70316514) has the molecular formula C35H36BrNO4 and a molecular weight of 614.58 g/mol. Its IUPAC name is tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 70316514
• Molecular Formula: C35H36BrNO4
• Molecular Weight: 614.58 g/mol
• Exact Mass: 613.18
• IUPAC Name: tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1Cc1cccc(Br)c1
• InChI: InChI=1S/C35H36BrNO4/c1-35(2,3)41-34(38)37-18-17-28-21-32(39-23-25-11-6-4-7-12-25)33(40-24-26-13-8-5-9-14-26)22-30(28)31(37)20-27-15-10-16-29(36)19-27/h4-16,19,21-22,31H,17-18,20,23-24H2,1-3H3
• InChIKey: WNDRCEKMGFKGLM-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70316514) is tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1Cc1cccc(Br)c1.

What is the InChIKey of tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is WNDRCEKMGFKGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrNO4/c1-35(2,3)41-34(38)37-18-17-28-21-32(39-23-25-11-6-4-7-12-25)33(40-24-26-13-8-5-9-14-26)22-30(28)31(37)20-27-15-10-16-29(36)19-27/h4-16,19,21-22,31H,17-18,20,23-24H2,1-3H3.

What are the key properties of tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 614.58 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70316514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).