tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27F3N2O4 — CID 58858198

IUPACtert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-14-6-9-19(30-5)18(27-14)13-31-16-7-8-17-15(12-16)10-11-28(20(17)23(24,25)26)21(29)32-22(2,3)4/h6-9,12,20H,10-11,13H2,1-5H3
InChIKeyUVSXNQUGKFRRJG-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58858198) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58858198
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-14-6-9-19(30-5)18(27-14)13-31-16-7-8-17-15(12-16)10-11-28(20(17)23(24,25)26)21(29)32-22(2,3)4/h6-9,12,20H,10-11,13H2,1-5H3
InChIKeyUVSXNQUGKFRRJG-UHFFFAOYSA-N
XLogP5.37
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58858198) is tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(F)(F)F.
What is the InChIKey of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UVSXNQUGKFRRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-14-6-9-19(30-5)18(27-14)13-31-16-7-8-17-15(12-16)10-11-28(20(17)23(24,25)26)21(29)32-22(2,3)4/h6-9,12,20H,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58858198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).