methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate

C28H32N4O5 — CID 144793295

About methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate

methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate (PubChem CID 144793295) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate
• PubChem CID: 144793295
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate
• SMILES: C.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(CN3CCC(O)C3)cc12
• InChI: InChI=1S/C27H28N4O5.CH4/c1-29-13-11-27(35,26(29)34)10-8-18-4-3-5-20(14-18)31-23-7-6-19(16-30-12-9-21(32)17-30)15-22(23)24(28-31)25(33)36-2;/h3-7,14-15,21,32,35H,9,11-13,16-17H2,1-2H3;1H4/t21?,27-;/m0./s1
• InChIKey: HHRAQUIUHAGAMS-DAKQSCALSA-N
• XLogP: 1.96
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate?

The IUPAC name of methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate (CID 144793295) is methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate.

What is the SMILES notation for methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate?

The canonical SMILES for methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate is C.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(CN3CCC(O)C3)cc12.

What is the InChIKey of methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate?

The InChIKey is HHRAQUIUHAGAMS-DAKQSCALSA-N. The full InChI is InChI=1S/C27H28N4O5.CH4/c1-29-13-11-27(35,26(29)34)10-8-18-4-3-5-20(14-18)31-23-7-6-19(16-30-12-9-21(32)17-30)15-22(23)24(28-31)25(33)36-2;/h3-7,14-15,21,32,35H,9,11-13,16-17H2,1-2H3;1H4/t21?,27-;/m0./s1.

What are the key properties of methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate?

methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 144793295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).