5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid

C31H28N6O4 — CID 137370810

About 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid

5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid (PubChem CID 137370810) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 137370810
• Molecular Formula: C31H28N6O4
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.22
• IUPAC Name: 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid
• SMILES: NC1(C(=O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(C(=O)O)nc2)c2cnccc23)CC1
• InChI: InChI=1S/C31H28N6O4/c32-31(8-9-31)29(41)36-13-10-30(11-14-36)22-7-12-33-17-25(22)37(28(30)40)18-24-26(20-5-6-23(27(38)39)34-16-20)21-4-2-1-3-19(21)15-35-24/h1-7,12,15-17H,8-11,13-14,18,32H2,(H,38,39)
• InChIKey: YTOJHCMLJSAVBC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid (CID 137370810) is 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid is NC1(C(=O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(C(=O)O)nc2)c2cnccc23)CC1.

What is the InChIKey of 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid?

The InChIKey is YTOJHCMLJSAVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4/c32-31(8-9-31)29(41)36-13-10-30(11-14-36)22-7-12-33-17-25(22)37(28(30)40)18-24-26(20-5-6-23(27(38)39)34-16-20)21-4-2-1-3-19(21)15-35-24/h1-7,12,15-17H,8-11,13-14,18,32H2,(H,38,39).

What are the key properties of 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid?

5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 137370810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).