[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C26H21N5O6 — CID 40939064

About [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 40939064) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
• PubChem CID: 40939064
• Molecular Formula: C26H21N5O6
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.15
• IUPAC Name: [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
• SMILES: C[C@@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C26H21N5O6/c1-14(37-20(32)10-11-31-13-27-24-18(26(31)36)12-28-30(24)2)25(35)29-19-9-5-8-17-21(19)23(34)16-7-4-3-6-15(16)22(17)33/h3-9,12-14H,10-11H2,1-2H3,(H,29,35)/t14-/m1/s1
• InChIKey: GKXOJCAANPFPNH-CQSZACIVSA-N
• XLogP: 1.87
• TPSA: 142.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 40939064) is [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

What is the SMILES notation for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The canonical SMILES for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is C[C@@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The InChIKey is GKXOJCAANPFPNH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-14(37-20(32)10-11-31-13-27-24-18(26(31)36)12-28-30(24)2)25(35)29-19-9-5-8-17-21(19)23(34)16-7-4-3-6-15(16)22(17)33/h3-9,12-14H,10-11H2,1-2H3,(H,29,35)/t14-/m1/s1.

What are the key properties of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 499.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 40939064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).