4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C32H34N6O5 — CID 87761977

About 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87761977) has the molecular formula C32H34N6O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 87761977
• Molecular Formula: C32H34N6O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.26
• IUPAC Name: 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(NC3CN(C(=O)O)Cc4ccccc43)c(C#N)c3ccnn23)cc1
• InChI: InChI=1S/C32H34N6O5/c1-6-42-23-13-11-21(12-14-23)30(39)38(43-32(3,4)5)29-20(2)28(25(17-33)27-15-16-34-37(27)29)35-26-19-36(31(40)41)18-22-9-7-8-10-24(22)26/h7-16,26,35H,6,18-19H2,1-5H3,(H,40,41)
• InChIKey: WVVJUXXNCYVSFA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 132.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87761977) is 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(NC3CN(C(=O)O)Cc4ccccc43)c(C#N)c3ccnn23)cc1.

What is the InChIKey of 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is WVVJUXXNCYVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5/c1-6-42-23-13-11-21(12-14-23)30(39)38(43-32(3,4)5)29-20(2)28(25(17-33)27-15-16-34-37(27)29)35-26-19-36(31(40)41)18-22-9-7-8-10-24(22)26/h7-16,26,35H,6,18-19H2,1-5H3,(H,40,41).

What are the key properties of 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 582.66 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyano-7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87761977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).