[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C29H30F3N3O3 — CID 52950590

About [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 52950590) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
• PubChem CID: 52950590
• Molecular Formula: C29H30F3N3O3
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.22
• IUPAC Name: [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@@H]1Cc3ccccc3CN1Cc1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C29H30F3N3O3/c1-18-22-15-27(38-3)26(37-2)14-20(22)10-12-35(18)28(36)25-13-19-7-4-5-8-21(19)16-34(25)17-24-23(29(30,31)32)9-6-11-33-24/h4-9,11,14-15,18,25H,10,12-13,16-17H2,1-3H3/t18-,25+/m1/s1
• InChIKey: QFYXJKMQVVKTJD-CJAUYULYSA-N
• XLogP: 5.19
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The IUPAC name of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 52950590) is [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

What is the SMILES notation for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The canonical SMILES for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@@H]1Cc3ccccc3CN1Cc1ncccc1C(F)(F)F)CC2.

What is the InChIKey of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The InChIKey is QFYXJKMQVVKTJD-CJAUYULYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-18-22-15-27(38-3)26(37-2)14-20(22)10-12-35(18)28(36)25-13-19-7-4-5-8-21(19)16-34(25)17-24-23(29(30,31)32)9-6-11-33-24/h4-9,11,14-15,18,25H,10,12-13,16-17H2,1-3H3/t18-,25+/m1/s1.

What are the key properties of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 525.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 52950590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).