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

C32H31F3N4O3 — CID 118930588

IUPAC2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3nccc4ccccc34)c2C1
InChIInChI=1S/C32H31F3N4O3/c1-31(2,3)38-30(41)39-16-14-25-23(21-8-6-9-22(17-21)42-32(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/h4-13,15,17H,14,16,18-19H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyYRWOATLEXXMCNG-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.60
Rot. Bonds5

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

2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930588) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930588
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC Name2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3nccc4ccccc34)c2C1
InChIInChI=1S/C32H31F3N4O3/c1-31(2,3)38-30(41)39-16-14-25-23(21-8-6-9-22(17-21)42-32(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/h4-13,15,17H,14,16,18-19H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyYRWOATLEXXMCNG-UHFFFAOYSA-N
XLogP6.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930588) is 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(OC(F)(F)F)c3)ccc(C(=O)NCc3nccc4ccccc34)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is YRWOATLEXXMCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c1-31(2,3)38-30(41)39-16-14-25-23(21-8-6-9-22(17-21)42-32(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/h4-13,15,17H,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-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 576.62 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-(isoquinolin-1-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).