3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

C35H37FN4O3 — CID 91586616

About 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid

3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 91586616) has the molecular formula C35H37FN4O3 and a molecular weight of 580.70 g/mol. Its IUPAC name is 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 91586616
• Molecular Formula: C35H37FN4O3
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.28
• IUPAC Name: 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: CCc1cc2c(cc1C)CC(C(=O)NC(Cc1ccc(-c3ccnc(C)c3C)cc1)C(=O)O)N(Cc1ncccc1F)C2
• InChI: InChI=1S/C35H37FN4O3/c1-5-25-17-28-19-40(20-32-30(36)7-6-13-38-32)33(18-27(28)15-21(25)2)34(41)39-31(35(42)43)16-24-8-10-26(11-9-24)29-12-14-37-23(4)22(29)3/h6-15,17,31,33H,5,16,18-20H2,1-4H3,(H,39,41)(H,42,43)
• InChIKey: JSBOWNSRIVJRPK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid (CID 91586616) is 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is CCc1cc2c(cc1C)CC(C(=O)NC(Cc1ccc(-c3ccnc(C)c3C)cc1)C(=O)O)N(Cc1ncccc1F)C2.

What is the InChIKey of 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is JSBOWNSRIVJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O3/c1-5-25-17-28-19-40(20-32-30(36)7-6-13-38-32)33(18-27(28)15-21(25)2)34(41)39-31(35(42)43)16-24-8-10-26(11-9-24)29-12-14-37-23(4)22(29)3/h6-15,17,31,33H,5,16,18-20H2,1-4H3,(H,39,41)(H,42,43).

What are the key properties of 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid?

3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 580.70 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91586616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).