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

C31H30F3N5O4 — CID 118930612

IUPAC2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-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)NCc3cc(-c4ccccn4)no3)c2C1
InChIInChI=1S/C31H30F3N5O4/c1-30(2,3)37-29(41)39-14-12-23-22(19-7-6-8-20(15-19)42-31(32,33)34)10-11-24(25(23)18-39)28(40)36-17-21-16-27(38-43-21)26-9-4-5-13-35-26/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyDTXWBWXXOPTGMZ-UHFFFAOYSA-N
MW593.61 g/mol
LogP6.10
Rot. Bonds6

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

2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930612) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930612
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC Name2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-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)NCc3cc(-c4ccccn4)no3)c2C1
InChIInChI=1S/C31H30F3N5O4/c1-30(2,3)37-29(41)39-14-12-23-22(19-7-6-8-20(15-19)42-31(32,33)34)10-11-24(25(23)18-39)28(40)36-17-21-16-27(38-43-21)26-9-4-5-13-35-26/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyDTXWBWXXOPTGMZ-UHFFFAOYSA-N
XLogP6.10
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-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-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930612) is 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-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)NCc3cc(-c4ccccn4)no3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is DTXWBWXXOPTGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-30(2,3)37-29(41)39-14-12-23-22(19-7-6-8-20(15-19)42-31(32,33)34)10-11-24(25(23)18-39)28(40)36-17-21-16-27(38-43-21)26-9-4-5-13-35-26/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 593.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).