Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C₇₁H₉₁F₃N₆O₁₀ — CID 158738133

About Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 158738133) has the molecular formula C₇₁H₉₁F₃N₆O₁₀ and a molecular weight of 1245.53 g/mol. Its IUPAC name is tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 158738133
• Molecular Formula: C₇₁H₉₁F₃N₆O₁₀
• Molecular Weight: 1245.53 g/mol
• Exact Mass: 1244.67
• IUPAC Name: tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(C)C
• InChI: InChI=1S/C25H34N2O4.C24H32N2O3.C22H25F3N2O3/c1-16(2)23-20-10-9-19(30-15-21-22(29-7)11-8-17(3)26-21)14-18(20)12-13-27(23)24(28)31-25(4,5)6;1-15(2)23-20-9-8-19(13-18(20)11-12-26(23)24(27)16(3)4)29-14-21-22(28-6)10-7-17(5)25-21;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25/h8-11,14,16,23H,12-13,15H2,1-7H3;7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3/t2*23-;20-/m000/s1
• InChIKey: ILYCNZMWTJKGIO-FNWVVCOUSA-N
• XLogP: 14.81
• TPSA: 164.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.53
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 158738133) is tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(C)C.

What is the InChIKey of Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is ILYCNZMWTJKGIO-FNWVVCOUSA-N. The full InChI is InChI=1S/C25H34N2O4.C24H32N2O3.C22H25F3N2O3/c1-16(2)23-20-10-9-19(30-15-21-22(29-7)11-8-17(3)26-21)14-18(20)12-13-27(23)24(28)31-25(4,5)6;1-15(2)23-20-9-8-19(13-18(20)11-12-26(23)24(27)16(3)4)29-14-21-22(28-6)10-7-17(5)25-21;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25/h8-11,14,16,23H,12-13,15H2,1-7H3;7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3/t2*23-;20-/m000/s1.

What are the key properties of Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1245.53 g/mol, XLogP of 14.81, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 158738133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158738133 — identifiers, structure, computed properties (public domain)

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