tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H29NO4 — CID 134952659

About tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 134952659) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 134952659
• Molecular Formula: C24H29NO4
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.21
• IUPAC Name: tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1OC)[C@@H](/C=C/c1ccccc1)N(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C24H29NO4/c1-24(2,3)29-23(26)25-14-13-18-15-21(27-4)22(28-5)16-19(18)20(25)12-11-17-9-7-6-8-10-17/h6-12,15-16,20H,13-14H2,1-5H3/b12-11+/t20-/m1/s1
• InChIKey: JUZXHUGMHGFBDP-YVNCXZRQSA-N
• XLogP: 5.25
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 134952659) is tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)[C@@H](/C=C/c1ccccc1)N(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JUZXHUGMHGFBDP-YVNCXZRQSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(26)25-14-13-18-15-21(27-4)22(28-5)16-19(18)20(25)12-11-17-9-7-6-8-10-17/h6-12,15-16,20H,13-14H2,1-5H3/b12-11+/t20-/m1/s1.

What are the key properties of tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134952659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).