[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid

C24H28N8O5 — CID 67445185

About [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-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-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (PubChem CID 67445185) 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-(7H-purin-6-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-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
• PubChem CID: 67445185
• 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-(7H-purin-6-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]3CCCN3c3ncnc4nc[nH]c34)c2C1
• InChI: InChI=1S/C24H28N8O5/c25-19(33)9-17(30-24(35)36)23(34)31-8-6-14-3-1-5-18(16(14)10-31)37-11-15-4-2-7-32(15)22-20-21(27-12-26-20)28-13-29-22/h1,3,5,12-13,15,17,30H,2,4,6-11H2,(H2,25,33)(H,35,36)(H,26,27,28,29)/t15-,17-/m1/s1
• InChIKey: BUZBELNXXIHODN-NVXWUHKLSA-N
• XLogP: 0.80
• TPSA: 179.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-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-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (CID 67445185) is [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-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-(7H-purin-6-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-(7H-purin-6-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]3CCCN3c3ncnc4nc[nH]c34)c2C1.

What is the InChIKey of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?

The InChIKey is BUZBELNXXIHODN-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H28N8O5/c25-19(33)9-17(30-24(35)36)23(34)31-8-6-14-3-1-5-18(16(14)10-31)37-11-15-4-2-7-32(15)22-20-21(27-12-26-20)28-13-29-22/h1,3,5,12-13,15,17,30H,2,4,6-11H2,(H2,25,33)(H,35,36)(H,26,27,28,29)/t15-,17-/m1/s1.

What are the key properties of [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-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-(7H-purin-6-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 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67445185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).