2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C31H31F3N6O4 — CID 118930811

IUPAC2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1nc(-c2ccccn2)no1
InChIInChI=1S/C31H31F3N6O4/c1-18(28-37-26(39-44-28)25-10-5-6-14-35-25)36-27(41)23-12-11-21(19-8-7-9-20(16-19)43-31(32,33)34)22-13-15-40(17-24(22)23)29(42)38-30(2,3)4/h5-12,14,16,18H,13,15,17H2,1-4H3,(H,36,41)(H,38,42)
InChIKeyBNCDVHZDTJDLBM-UHFFFAOYSA-N
MW608.62 g/mol
LogP6.05
Rot. Bonds6

About 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930811) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930811
Molecular FormulaC31H31F3N6O4
Molecular Weight608.62 g/mol
Exact Mass608.24
IUPAC Name2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1nc(-c2ccccn2)no1
InChIInChI=1S/C31H31F3N6O4/c1-18(28-37-26(39-44-28)25-10-5-6-14-35-25)36-27(41)23-12-11-21(19-8-7-9-20(16-19)43-31(32,33)34)22-13-15-40(17-24(22)23)29(42)38-30(2,3)4/h5-12,14,16,18H,13,15,17H2,1-4H3,(H,36,41)(H,38,42)
InChIKeyBNCDVHZDTJDLBM-UHFFFAOYSA-N
XLogP6.05
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930811) is 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(NC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1nc(-c2ccccn2)no1.
What is the InChIKey of 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is BNCDVHZDTJDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4/c1-18(28-37-26(39-44-28)25-10-5-6-14-35-25)36-27(41)23-12-11-21(19-8-7-9-20(16-19)43-31(32,33)34)22-13-15-40(17-24(22)23)29(42)38-30(2,3)4/h5-12,14,16,18H,13,15,17H2,1-4H3,(H,36,41)(H,38,42).
What are the key properties of 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 608.62 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).