4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H30ClF2N5O5 — CID 121348774

About 4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348774) has the molecular formula C33H30ClF2N5O5 and a molecular weight of 650.08 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2,6-difluorophenyl)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-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348774
• Molecular Formula: C33H30ClF2N5O5
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.19
• IUPAC Name: 4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4c(F)ccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H30ClF2N5O5/c1-46-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-41(29(23)31(42)38-20-7-5-19(6-8-20)33(44)45)32(43)26-17-40(18-37-26)30-25(35)10-9-24(34)28(30)36/h2-10,17-18,21,29H,11-16H2,1H3,(H,38,42)(H,44,45)
• InChIKey: NUPTVFLTOJMODJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2,6-difluorophenyl)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-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348774) is 4-[[2-[1-(3-chloro-2,6-difluorophenyl)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-2,6-difluorophenyl)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-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4c(F)ccc(Cl)c4F)cn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is NUPTVFLTOJMODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF2N5O5/c1-46-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-41(29(23)31(42)38-20-7-5-19(6-8-20)33(44)45)32(43)26-17-40(18-37-26)30-25(35)10-9-24(34)28(30)36/h2-10,17-18,21,29H,11-16H2,1H3,(H,38,42)(H,44,45).

What are the key properties of 4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 650.08 g/mol, XLogP of 5.50, 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-2,6-difluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).