prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C30H32AsN5O5 — CID 173040450

About prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 173040450) has the molecular formula C30H32AsN5O5 and a molecular weight of 617.54 g/mol. Its IUPAC name is prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 173040450
• Molecular Formula: C30H32AsN5O5
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.16
• IUPAC Name: prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: C#CCOC(=O)n1nc([AsH]C(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)[C@H](OC)c1ccccc1)C2
• InChI: InChI=1S/C30H32AsN5O5/c1-4-18-41-30(39)36-25-20-35(29(38)26(40-3)21-8-6-5-7-9-21)19-24(25)27(32-36)31-28(37)22-10-12-23(13-11-22)34-16-14-33(2)15-17-34/h1,5-13,26,31H,14-20H2,2-3H3/t26-/m1/s1
• InChIKey: RPOHPZABBJFBAO-AREMUKBSSA-N
• XLogP: 1.38
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 173040450) is prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is C#CCOC(=O)n1nc([AsH]C(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)[C@H](OC)c1ccccc1)C2.

What is the InChIKey of prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is RPOHPZABBJFBAO-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32AsN5O5/c1-4-18-41-30(39)36-25-20-35(29(38)26(40-3)21-8-6-5-7-9-21)19-24(25)27(32-36)31-28(37)22-10-12-23(13-11-22)34-16-14-33(2)15-17-34/h1,5-13,26,31H,14-20H2,2-3H3/t26-/m1/s1.

What are the key properties of prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 617.54 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[4-(4-methylpiperazin-1-yl)benzoyl]arsanyl-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 173040450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).