oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

C32H39N9O3 — CID 122695054

About oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (PubChem CID 122695054) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• PubChem CID: 122695054
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• SMILES: C[C@@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOC5)CC4)n3)ncc21
• InChI: InChI=1S/C32H39N9O3/c1-22-18-26-29(31(38(2)36-26)23-6-4-3-5-7-23)30-25(22)19-33-32(35-30)34-27-8-10-41(37-27)16-15-39-11-13-40(14-12-39)20-28(42)44-24-9-17-43-21-24/h3-8,10,19,22,24H,9,11-18,20-21H2,1-2H3,(H,33,34,35,37)/t22-,24?/m1/s1
• InChIKey: ZIIPZWQWJNEHIP-LETIRJCYSA-N
• XLogP: 3.09
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The IUPAC name of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (CID 122695054) is oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

What is the SMILES notation for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The canonical SMILES for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is C[C@@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOC5)CC4)n3)ncc21.

What is the InChIKey of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The InChIKey is ZIIPZWQWJNEHIP-LETIRJCYSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-22-18-26-29(31(38(2)36-26)23-6-4-3-5-7-23)30-25(22)19-33-32(35-30)34-27-8-10-41(37-27)16-15-39-11-13-40(14-12-39)20-28(42)44-24-9-17-43-21-24/h3-8,10,19,22,24H,9,11-18,20-21H2,1-2H3,(H,33,34,35,37)/t22-,24?/m1/s1.

What are the key properties of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate has a molecular weight of 597.72 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 122695054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).