2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

C32H33F3N4O2 — CID 130449411

About 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449411) has the molecular formula C32H33F3N4O2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• PubChem CID: 130449411
• Molecular Formula: C32H33F3N4O2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.26
• IUPAC Name: 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• SMILES: CC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCc3nccc4ccccc34)C2C1
• InChI: InChI=1S/C32H33F3N4O2/c1-31(2,3)38-30(41)39-16-14-25-23(21-8-6-9-22(17-21)32(33,34)35)11-12-26(27(25)19-39)29(40)37-18-28-24-10-5-4-7-20(24)13-15-36-28/h4-13,15,17,26-27H,14,16,18-19H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: WYKSUGJDELAXNZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449411) is 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

What is the SMILES notation for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCc3nccc4ccccc34)C2C1.

What is the InChIKey of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

The InChIKey is WYKSUGJDELAXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O2/c1-31(2,3)38-30(41)39-16-14-25-23(21-8-6-9-22(17-21)32(33,34)35)11-12-26(27(25)19-39)29(40)37-18-28-24-10-5-4-7-20(24)13-15-36-28/h4-13,15,17,26-27H,14,16,18-19H2,1-3H3,(H,37,40)(H,38,41).

What are the key properties of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 562.64 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).