2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

C27H33FN2O5S — CID 129132913

About 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (PubChem CID 129132913) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
• PubChem CID: 129132913
• Molecular Formula: C27H33FN2O5S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
• SMILES: COc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)C2C(=O)Nc1ccc(S(C)(C)C)c(F)c1
• InChI: InChI=1S/C27H33FN2O5S/c1-35-20-6-7-21-17(14-20)9-10-30(27(34)18-11-16(12-18)13-24(31)32)25(21)26(33)29-19-5-8-23(22(28)15-19)36(2,3)4/h5-8,14-16,18,25H,9-13H2,1-4H3,(H,29,33)(H,31,32)
• InChIKey: OAGKSBTWDHAESU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?

The IUPAC name of 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (CID 129132913) is 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.

What is the SMILES notation for 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?

The canonical SMILES for 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is COc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)C2C(=O)Nc1ccc(S(C)(C)C)c(F)c1.

What is the InChIKey of 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?

The InChIKey is OAGKSBTWDHAESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-35-20-6-7-21-17(14-20)9-10-30(27(34)18-11-16(12-18)13-24(31)32)25(21)26(33)29-19-5-8-23(22(28)15-19)36(2,3)4/h5-8,14-16,18,25H,9-13H2,1-4H3,(H,29,33)(H,31,32).

What are the key properties of 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?

2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid has a molecular weight of 516.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is sourced from PubChem (CID 129132913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).