methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C21H21F3N2O5 — CID 58858240

IUPACmethyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-12-4-7-17(29-2)16(25-12)11-31-14-5-6-15-13(10-14)8-9-26(18(15)19(27)30-3)20(28)21(22,23)24/h4-7,10,18H,8-9,11H2,1-3H3/t18-/m1/s1
InChIKeyPKSHTCRTGPRIJG-GOSISDBHSA-N
MW438.40 g/mol
LogP3.14
Rot. Bonds5

About methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 58858240) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID58858240
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Namemethyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O5/c1-12-4-7-17(29-2)16(25-12)11-31-14-5-6-15-13(10-14)8-9-26(18(15)19(27)30-3)20(28)21(22,23)24/h4-7,10,18H,8-9,11H2,1-3H3/t18-/m1/s1
InChIKeyPKSHTCRTGPRIJG-GOSISDBHSA-N
XLogP3.14
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 58858240) is methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is PKSHTCRTGPRIJG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-12-4-7-17(29-2)16(25-12)11-31-14-5-6-15-13(10-14)8-9-26(18(15)19(27)30-3)20(28)21(22,23)24/h4-7,10,18H,8-9,11H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 438.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 58858240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).