2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C29H27F4N3O3 — CID 153154334

About 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 153154334) has the molecular formula C29H27F4N3O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
• PubChem CID: 153154334
• Molecular Formula: C29H27F4N3O3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
• SMILES: COc1cc2c(cc1OC)=C(CN1CCc3c(cccc3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C1)CCN=2
• InChI: InChI=1S/C29H27F4N3O3/c1-38-26-13-22-18(8-10-34-25(22)14-27(26)39-2)16-36-11-9-20-17(15-36)4-3-5-21(20)28(37)35-19-6-7-24(30)23(12-19)29(31,32)33/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,35,37)
• InChIKey: WBCCPKDBHRISNM-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?

The IUPAC name of 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 153154334) is 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

What is the SMILES notation for 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?

The canonical SMILES for 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2c(cc1OC)=C(CN1CCc3c(cccc3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C1)CCN=2.

What is the InChIKey of 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?

The InChIKey is WBCCPKDBHRISNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3/c1-38-26-13-22-18(8-10-34-25(22)14-27(26)39-2)16-36-11-9-20-17(15-36)4-3-5-21(20)28(37)35-19-6-7-24(30)23(12-19)29(31,32)33/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,35,37).

What are the key properties of 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?

2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 153154334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).