6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C32H32N6O4 — CID 69481360

About 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69481360) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 69481360
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3c(c2)CCN(C(=O)O)C3)n1
• InChI: InChI=1S/C32H32N6O4/c1-32(2,3)27-16-28(38(36-27)23-12-9-21-18-37(31(41)42)14-13-20(21)15-23)35-30(40)34-22-10-7-19(8-11-22)24-5-4-6-25-26(24)17-33-29(25)39/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,33,39)(H,41,42)(H2,34,35,40)
• InChIKey: NEKCEIWCIHAPFB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 128.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69481360) is 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3c(c2)CCN(C(=O)O)C3)n1.

What is the InChIKey of 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is NEKCEIWCIHAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-32(2,3)27-16-28(38(36-27)23-12-9-21-18-37(31(41)42)14-13-20(21)15-23)35-30(40)34-22-10-7-19(8-11-22)24-5-4-6-25-26(24)17-33-29(25)39/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,33,39)(H,41,42)(H2,34,35,40).

What are the key properties of 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 5.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69481360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).