4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H31ClFN5O5 — CID 121348773

About 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348773) has the molecular formula C33H31ClFN5O5 and a molecular weight of 632.09 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348773
• Molecular Formula: C33H31ClFN5O5
• Molecular Weight: 632.09 g/mol
• Exact Mass: 631.20
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H31ClFN5O5/c1-45-22-12-15-38(16-13-22)27-6-2-4-24-23(27)14-17-40(30(24)31(41)37-21-10-8-20(9-11-21)33(43)44)32(42)26-18-39(19-36-26)28-7-3-5-25(34)29(28)35/h2-11,18-19,22,30H,12-17H2,1H3,(H,37,41)(H,43,44)
• InChIKey: FBWNGNXFIOJJRU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.09
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348773) is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is FBWNGNXFIOJJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN5O5/c1-45-22-12-15-38(16-13-22)27-6-2-4-24-23(27)14-17-40(30(24)31(41)37-21-10-8-20(9-11-21)33(43)44)32(42)26-18-39(19-36-26)28-7-3-5-25(34)29(28)35/h2-11,18-19,22,30H,12-17H2,1H3,(H,37,41)(H,43,44).

What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 632.09 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).