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

C32H31ClN6O5 — CID 121357627

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

4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121357627) has the molecular formula C32H31ClN6O5 and a molecular weight of 615.09 g/mol. Its IUPAC name is 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121357627
• Molecular Formula: C32H31ClN6O5
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.20
• IUPAC Name: 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cc(Cl)ccn4)c2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C32H31ClN6O5/c1-44-24-10-14-37(15-11-24)27-4-2-3-26-25(27)12-16-38(29(26)30(40)36-23-7-5-20(6-8-23)32(42)43)31(41)21-18-35-39(19-21)28-17-22(33)9-13-34-28/h2-9,13,17-19,24,29H,10-12,14-16H2,1H3,(H,36,40)(H,42,43)
• InChIKey: UTRAREPQGBRVSK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121357627) is 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-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-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cc(Cl)ccn4)c2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is UTRAREPQGBRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O5/c1-44-24-10-14-37(15-11-24)27-4-2-3-26-25(27)12-16-38(29(26)30(40)36-23-7-5-20(6-8-23)32(42)43)31(41)21-18-35-39(19-21)28-17-22(33)9-13-34-28/h2-9,13,17-19,24,29H,10-12,14-16H2,1H3,(H,36,40)(H,42,43).

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

4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 615.09 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(4-chloro-2-pyridinyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121357627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).