1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea

C33H37F3N4O3 — CID 22643336

About 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea

1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea (PubChem CID 22643336) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea
• PubChem CID: 22643336
• Molecular Formula: C33H37F3N4O3
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.28
• IUPAC Name: 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea
• SMILES: COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)N(CCNC(=O)NC1(C)C=Cc3ccccc3N1)CC2
• InChI: InChI=1S/C33H37F3N4O3/c1-32(16-14-23-6-4-5-7-27(23)38-32)39-31(41)37-17-19-40-18-15-24-20-29(42-2)30(43-3)21-26(24)28(40)13-10-22-8-11-25(12-9-22)33(34,35)36/h4-9,11-12,14,16,20-21,28,38H,10,13,15,17-19H2,1-3H3,(H2,37,39,41)
• InChIKey: ZWYPSOXFBZWNRZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 74.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea?

The IUPAC name of 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea (CID 22643336) is 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea.

What is the SMILES notation for 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea?

The canonical SMILES for 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea is COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)N(CCNC(=O)NC1(C)C=Cc3ccccc3N1)CC2.

What is the InChIKey of 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea?

The InChIKey is ZWYPSOXFBZWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-32(16-14-23-6-4-5-7-27(23)38-32)39-31(41)37-17-19-40-18-15-24-20-29(42-2)30(43-3)21-26(24)28(40)13-10-22-8-11-25(12-9-22)33(34,35)36/h4-9,11-12,14,16,20-21,28,38H,10,13,15,17-19H2,1-3H3,(H2,37,39,41).

What are the key properties of 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea?

1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea has a molecular weight of 594.68 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea is sourced from PubChem (CID 22643336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).