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

C24H29F3N2O4 — CID 58858232

IUPACtert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2CC(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-15-6-9-21(31-5)19(28-15)14-32-17-7-8-18-16(12-17)10-11-29(20(18)13-24(25,26)27)22(30)33-23(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3
InChIKeyQKHFIZVRNFICNZ-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.76
Rot. Bonds5

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

tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58858232) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58858232
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2CC(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-15-6-9-21(31-5)19(28-15)14-32-17-7-8-18-16(12-17)10-11-29(20(18)13-24(25,26)27)22(30)33-23(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3
InChIKeyQKHFIZVRNFICNZ-UHFFFAOYSA-N
XLogP5.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.76
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-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58858232) is tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2CC(F)(F)F.
What is the InChIKey of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QKHFIZVRNFICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-15-6-9-21(31-5)19(28-15)14-32-17-7-8-18-16(12-17)10-11-29(20(18)13-24(25,26)27)22(30)33-23(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 5.76, 5 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-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).