tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H37NO4 — CID 91546876

About tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91546876) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91546876
• Molecular Formula: C24H37NO4
• Molecular Weight: 403.56 g/mol
• Exact Mass: 403.27
• IUPAC Name: tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCCCCc1cc2c(cc1OC)CCN(C(=O)OC(C)(C)C)[C@H]2CC=O
• InChI: InChI=1S/C24H37NO4/c1-6-7-8-9-10-11-19-16-20-18(17-22(19)28-5)12-14-25(21(20)13-15-26)23(27)29-24(2,3)4/h15-17,21H,6-14H2,1-5H3/t21-/m0/s1
• InChIKey: AAWRPVIVNQWPFP-NRFANRHFSA-N
• XLogP: 5.63
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91546876) is tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCCCCc1cc2c(cc1OC)CCN(C(=O)OC(C)(C)C)[C@H]2CC=O.

What is the InChIKey of tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AAWRPVIVNQWPFP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H37NO4/c1-6-7-8-9-10-11-19-16-20-18(17-22(19)28-5)12-14-25(21(20)13-15-26)23(27)29-24(2,3)4/h15-17,21H,6-14H2,1-5H3/t21-/m0/s1.

What are the key properties of tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 403.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91546876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).