tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H33N3O3 — CID 66977399

About tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66977399) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 66977399
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCc1nc(-c2ccc(O)cc2)cn1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C27H33N3O3/c1-5-6-7-25-28-24(20-9-12-23(31)13-10-20)18-30(25)22-11-8-19-14-15-29(17-21(19)16-22)26(32)33-27(2,3)4/h8-13,16,18,31H,5-7,14-15,17H2,1-4H3
• InChIKey: WWWHXUSKOLWLMB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66977399) is tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCc1nc(-c2ccc(O)cc2)cn1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is WWWHXUSKOLWLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-6-7-25-28-24(20-9-12-23(31)13-10-20)18-30(25)22-11-8-19-14-15-29(17-21(19)16-22)26(32)33-27(2,3)4/h8-13,16,18,31H,5-7,14-15,17H2,1-4H3.

What are the key properties of tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66977399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).