[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid

C24H28N8O5 — CID 118952960

About [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid

[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (PubChem CID 118952960) has the molecular formula C24H28N8O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
• PubChem CID: 118952960
• Molecular Formula: C24H28N8O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
• SMILES: NC(=O)C[C@@H](NC(=O)O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
• InChI: InChI=1S/C24H28N8O5/c25-20(33)11-18(29-24(35)36)22(34)30-10-7-15-3-1-5-19(17(15)12-30)37-13-16-4-2-9-31(16)21-6-8-26-23-27-14-28-32(21)23/h1,3,5-6,8,14,16,18,29H,2,4,7,9-13H2,(H2,25,33)(H,35,36)/t16-,18-/m1/s1
• InChIKey: XAFLAYNWSJJFOB-SJLPKXTDSA-N
• XLogP: 0.57
• TPSA: 168.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?

The IUPAC name of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (CID 118952960) is [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid is NC(=O)C[C@@H](NC(=O)O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1.

What is the InChIKey of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?

The InChIKey is XAFLAYNWSJJFOB-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H28N8O5/c25-20(33)11-18(29-24(35)36)22(34)30-10-7-15-3-1-5-19(17(15)12-30)37-13-16-4-2-9-31(16)21-6-8-26-23-27-14-28-32(21)23/h1,3,5-6,8,14,16,18,29H,2,4,7,9-13H2,(H2,25,33)(H,35,36)/t16-,18-/m1/s1.

What are the key properties of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?

[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid has a molecular weight of 508.54 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 118952960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).